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PUBCHEM-ZINC00343816

 MMsINC code: MMs02659818
Type: Neutral
Formula: C13H10ClNO2S
SMILES:   Clc1ccc(SCc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C13H10ClNO2S/c14-11-4-6-13(7-5-11)18-9-10-2-1-3-12(8-10)15(16)17/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.747 g/mol  logS: -5.6987  SlogP: 4.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739229  Sterimol/B1: 2.44616  Sterimol/B2: 3.77307  Sterimol/B3: 3.96971
  Sterimol/B4: 6.48691  Sterimol/L: 16.3823 
 
 Surface and Volume Properties
  Accessible surface: 484.415  Positive charged surface: 177.46  Negative charged surface: 306.955  Volume: 242.625
  Hydrophobic surface: 367.73  Hydrophilic surface: 116.685
 
 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.