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Table 5 Chemo-informatics of compounds 2a2h

From: Designing, synthesis and characterization of 2-aminothiazole-4-carboxylate Schiff bases; antimicrobial evaluation against multidrug resistant strains and molecular docking

Chemo-informatics 2a 2b 2c 2d 2e 2f 2g 2h
Mol. formula C13H12N2O2S C13H12N2O3S C13H12N2O3S C13H12N2O3S C14H14N2O4S C14H14N2O2S C14H14N2O3S C15H17N3O2S
Molecular weight (g/mol) 260.31 276.31 276.31 276.31 306.33 274.33 290.33 303.38
No. of HBA 5 6 6 6 7 5 6 6
No. of HBD 0 1 1 1 1 0 1 0
No. of rotatable bonds 4 4 4 4 5 4 4 5
Mol. LogP 3.36 2.98 3.10 3.10 3.07 3.33 2.95 3.48
Mol. PSA (Å2) 39.17 55.71 56.78 56.78 63.34 38.50 55.04 41.97
Molar refractivity (cm3) 73.33 74.18 74.18 74.18 79.99 77.75 78.60 86.13
Density (g/cm3) 1.22 1.32 1.32 1.32 1.32 1.20 1.29 1.19
Surface tension (dyne/cm) 46.5 51.0 51.0 51.0 48.5 43.8 47.8 43.4
Polarizability (cm3) 29.07 29.40 29.40 29.40 31.71 30.82 31.16 34.14
Molar volume (Å3) 238.45 248.98 249.07 249.00 281.72 263.23 274.41 288.00
Drug likeness − 0.32 − 0.19 0.30 0.22 0.20 − 0.46 0.15 − 0.48
Lipinski’s rule validation Yes Yes Yes Yes Yes Yes Yes No
  1. HBA hydrogen bond donor, HBD hydrogen bond acceptor, PSA polar surface area