From: QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors
SAK | Cws Probe 1 | CWs Probe 2 | CWs Probe 3 | NSs | NSc | NSv | Defect [SAk] | Comments |
---|---|---|---|---|---|---|---|---|
 +  +  +  + N–-B2 =  =  | 0.81977 | 1.44792 | 3.3629 | 23 | 20 | 16 | 0 | Presence of nitrogen with double bond |
 +  +  +  + N–-O =  =  =  | 0.55248 | 1.60119 | 0.9952 | 23 | 20 | 16 | 0 | Presence of nitrogen with oxygen |
 +  +  +  + O–-B2 =  =  | 3.11773 | 2.3733 | 4.25607 | 23 | 20 | 16 | 0 | Presence of oxygen with double bond |
1………. | 2.69283 | 0.10613 | 3.13178 | 23 | 20 | 16 | 0 | Presence of at least one ring |
O…(…… | 0.4556 | 0.00742 | 0.17344 | 23 | 20 | 16 | 0 | Combination of aliphatic oxygen with branching |
O… = …… | 0.19142 | 0.11911 | 0.49273 | 23 | 20 | 16 | 0 | Combination of aliphatic oxygen with double bond |
3………. | 0.32927 | 0.44463 | 2.31771 | 22 | 19 | 16 | 0.0011 | Presence of at least three rings |
 = …(…… | 0.1846 | 0.14941 | 0.0791 | 22 | 20 | 16 | 0.0011 | Combination of double bound with branching |
O… = …(… | 0.15551 | 0.31959 | 0.3984 | 22 | 20 | 16 | 0.0011 | Presence of oxygen with double bond and branching |
c…2…… | 1.17117 | 1.05998 | 0.02425 | 22 | 19 | 16 | 0.0011 | Presence of aromatic carbon in second ring |
c…c…2… | 0.18057 | 0.67353 | 0.16569 | 22 | 19 | 16 | 0.0011 | Presence of two consecutive aromatic carbon in second ring |
N…(…… | 0.3027 | 0.16119 | 0.46805 | 19 | 15 | 14 | 0.0015 | Combination of nitrogen with branching |
BOND10000000 | 0.33172 | 0.06765 | 0.32395 | 18 | 12 | 7 | 0.0138 | Presence of double bounds |
C…(… = … | 1.0509 | 0.49087 | 0.32091 | 16 | 20 | 15 | 0.0078 | Presence of aliphatic carbon with branching and double bond |
c…1…… | 0.04992 | 2.36042 | 0.34589 | 14 | 14 | 12 | 0.0054 | Presence of aromatic carbon in first ring |
 +  +  +  + N–-S =  =  =  | − 0.60102 | − 0.03774 | − 0.7567 | 13 | 10 | 8 | 0.0031 | Presence of nitrogen with sulfur |
N…1…… | − 1.44414 | − 2.57584 | − 0.89628 | 7 | 2 | 4 | 0.0082 | Presence of aliphatic nitrogen in firth ring |
C…N…(… | − 0.13702 | − 1.66665 | − 1.60758 | 8 | 8 | 6 | 0.0054 | Presence of consecutive aliphatic carbon with aliphatic nitrogen with branching |
4…c…(… | − 0.85897 | − 0.24461 | − 0.27774 | 6 | 6 | 5 | 0.0047 | Presence of aromatic carbon with branching in fourth ring |
N…3…C… | − 0.85012 | − 0.27675 | − 0.27575 | 4 | 0 | 1 | 0.0223 | Presence of aliphatic nitrogen and carbon in third ring |
C…(…4… | − 0.7243 | − 0.07997 | − 0.11114 | 3 | 5 | 0 | 1 | Presence of aliphatic carbon with branching in fourth ring |
C5…AH.2… | − 0.36619 | − 0.87409 | − 0.56113 | 3 | 4 | 4 | 0.0171 | Presence of two five-member rings with aromaticity and heteroatoms |
s…4…… | − 0.58556 | − 0.70714 | − 0.26015 | 3 | 3 | 3 | 0.0095 | Presence of aromatic sulphur in the fourth ring |
 +  +  +  + I–-N =  =  =  | − 0.95359 | − 1.09861 | − 0.30426 | 2 | 2 | 1 | 0.0082 | Presence of iodine with nitrogen |
C…c…2… | − 0.84725 | − 0.3365 | − 0.29322 | 2 | 0 | 1 | 0.0082 | Prsence of consecutive aliphatic carbon with aromatic carbon in second ring |
[…C…@… | − 0.26604 | − 1.1151 | − 0.15705 | 2 | 3 | 3 | 0.0201 | Presence of aliphatic carbon with stereo-chemical (3D) bond |