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ASINEX-ZINC00369805

 MMsINC code: MMs00125400
Type: Neutral
Formula: C7H3ClN2O2S
SMILES:   Clc1sc2cc([N+](=O)[O-])ccc2n1
InChI:   InChI=1/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.632 g/mol  logS: -4.19625  SlogP: 2.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92467e-07  Sterimol/B1: 2.18406  Sterimol/B2: 2.18594  Sterimol/B3: 2.90274
  Sterimol/B4: 5.11336  Sterimol/L: 12.6312 
 
 Surface and Volume Properties
  Accessible surface: 358.583  Positive charged surface: 92.9151  Negative charged surface: 265.668  Volume: 159.25
  Hydrophobic surface: 240.456  Hydrophilic surface: 118.127
 
 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.