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CHEMBRIDGE-ZINC01481388

 MMsINC code: MMs00694529
Type: Tautomer
Formula: C20H14N2O3S
SMILES:   s1cccc1C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccccc1)c1ncccc1
InChI:   InChI=1/C20H14N2O3S/c23-18(13-7-2-1-3-8-13)16-17(14-9-6-12-26-14)22(20(25)19(16)24)15-10-4-5-11-21-15/h1-12,17,23H/b18-16-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -4.54625  SlogP: 3.8649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165352  Sterimol/B1: 3.19281  Sterimol/B2: 3.49587  Sterimol/B3: 6.32801
  Sterimol/B4: 7.08006  Sterimol/L: 14.5442 
 
 Surface and Volume Properties
  Accessible surface: 544.324  Positive charged surface: 292.075  Negative charged surface: 252.249  Volume: 323.625
  Hydrophobic surface: 430.656  Hydrophilic surface: 113.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00694528
CHEMBRIDGE-ZINC01481388