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CHEMBRIDGE-ZINC00458763

 MMsINC code: MMs00622143
Type: Neutral
Formula: C13H8ClNO3S
SMILES:   Clc1ccc(SC(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H8ClNO3S/c14-9-5-7-10(8-6-9)19-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2503 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: 0.0307909  Sterimol/B1: 2.41824  Sterimol/B2: 3.02902  Sterimol/B3: 3.17999
  Sterimol/B4: 6.51743  Sterimol/L: 15.5657 
 
 Surface and Volume Properties
  Accessible surface: 475.339  Positive charged surface: 175.711  Negative charged surface: 299.628  Volume: 241.75
  Hydrophobic surface: 361.661  Hydrophilic surface: 113.678
 
 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.