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CHEMBRIDGE-ZINC04010651

 MMsINC code: MMs00758892
Type: Neutral
Formula: C13H10ClNO2S
SMILES:   Clc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H10ClNO2S/c14-11-3-7-13(8-4-11)18-9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8852 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: 0.0664181  Sterimol/B1: 2.42132  Sterimol/B2: 3.48874  Sterimol/B3: 4.25661
  Sterimol/B4: 4.81964  Sterimol/L: 17.0392 
 
 Surface and Volume Properties
  Accessible surface: 484.011  Positive charged surface: 179.631  Negative charged surface: 304.38  Volume: 241
  Hydrophobic surface: 367.702  Hydrophilic surface: 116.309
 
 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.