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CHEMBRIDGE-ZINC00132964

 MMsINC code: MMs00590438
Type: Neutral
Formula: C13H8ClNO3S
SMILES:   Clc1ccc(SC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H8ClNO3S/c14-10-3-7-12(8-4-10)19-13(16)9-1-5-11(6-2-9)15(17)18/h1-8H

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Potential Energy
Epot(MMFF94)=71.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.73 g/mol  logS: -6.08601  SlogP: 4.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580272  Sterimol/B1: 2.42683  Sterimol/B2: 3.32254  Sterimol/B3: 3.86879
  Sterimol/B4: 4.83906  Sterimol/L: 16.9559 
 
 Surface and Volume Properties
  Accessible surface: 486.371  Positive charged surface: 171.268  Negative charged surface: 315.103  Volume: 243.125
  Hydrophobic surface: 350.098  Hydrophilic surface: 136.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.