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CHEMDIV-ZINC04652874

 MMsINC code: MMs00939718
Type: Ionized
Formula: C16H12ClN2O3S-
SMILES:   Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2sccc2)cc1
InChI:   InChI=1/C16H13ClN2O3S/c17-9-3-4-13-11(6-9)12(15(19-13)16(21)22)7-14(20)18-8-10-2-1-5-23-10/h1-6,19H,7-8H2,(H,18,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=3.84638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.802 g/mol  logS: -4.57401  SlogP: 2.37157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485952  Sterimol/B1: 2.87797  Sterimol/B2: 4.04287  Sterimol/B3: 4.48379
  Sterimol/B4: 6.5337  Sterimol/L: 16.4141 
 
 Surface and Volume Properties
  Accessible surface: 546.292  Positive charged surface: 235.466  Negative charged surface: 306.78  Volume: 295.5
  Hydrophobic surface: 417.444  Hydrophilic surface: 128.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00939717
CHEMDIV-ZINC04652874