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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
  1. VDW: van der Waals; vsa_hyd: Approximation to the sum of VDW surface areas of hydrophobic atoms (Å2)