Table 4 Pharmacophore annotations of compound 3
From: Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile
Pharmacophore | Annotation |
|---|---|
Number of hydrogen bond acceptor atoms | 3 |
Number of acidic atoms | 0 |
Number of basic atoms | 0 |
Number of hydrogen bond donor atoms | 0 |
Number of hydrogen bond donor and hydrogen bond acceptor atoms | 3 |
Number of hydrophobic atoms | 10 |
Approximation to the sum of VDW surface areas (Å2) of pure hydrogen bond acceptors | 49.052 |
Approximation to the sum of VDW surface areas of acidic atoms (Å2) | 0 |
Approximation to the sum of VDW surface areas of basic atoms (Å2) | 0 |
Approximation to the sum of VDW surface areas of pure hydrogen bond donors (Å2) | 0 |
vsa_hyd | 134.17 |
Approximation to the sum of VDW surface areas (Å2) of atoms typed as “other” | 53.55 |
Approximation to the sum of VDW surface areas (Å2) of polar atoms (atoms that are both hydrogen bond donors and acceptors), such as –OH | 49.052 |