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NCID-ZINC01737234

 MMsINC code: MMs02358271
Type: Neutral
Formula: C6H4ClNO2S
SMILES:   Clc1cc([N+](=O)[O-])ccc1S
InChI:   InChI=1/C6H4ClNO2S/c7-5-3-4(8(9)10)1-2-6(5)11/h1-3,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.622 g/mol  logS: -3.92738  SlogP: 2.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187432  Sterimol/B1: 2.31785  Sterimol/B2: 2.4588  Sterimol/B3: 2.5082
  Sterimol/B4: 5.84797  Sterimol/L: 10.6362 
 
 Surface and Volume Properties
  Accessible surface: 334.219  Positive charged surface: 100.052  Negative charged surface: 234.167  Volume: 145
  Hydrophobic surface: 204.428  Hydrophilic surface: 129.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.