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MAYBRIDGE-ZINC03170790

 MMsINC code: MMs02161956
Type: Neutral
Formula: C12H7Cl3O3S
SMILES:   Clc1cc(OS(=O)(=O)c2ccc(Cl)cc2)cc(Cl)c1
InChI:   InChI=1/C12H7Cl3O3S/c13-8-1-3-12(4-2-8)19(16,17)18-11-6-9(14)5-10(15)7-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.61 g/mol  logS: -5.68508  SlogP: 4.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995783  Sterimol/B1: 2.82727  Sterimol/B2: 3.74984  Sterimol/B3: 4.09038
  Sterimol/B4: 6.26831  Sterimol/L: 13.9356 
 
 Surface and Volume Properties
  Accessible surface: 476.233  Positive charged surface: 124.602  Negative charged surface: 351.632  Volume: 251.625
  Hydrophobic surface: 404.581  Hydrophilic surface: 71.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.