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Table 3 The list of structural attributes increases or decrease the pIC50 of isatin and indole derivatives based on the Split 3 model for three independent probes

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