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PUBCHEM-ZINC06019535

MMsINC code: MMs03494851

Type: Neutral
Formula: C13H8Cl4O2S
SMILES:   Clc1c(-c2ccc(Cl)cc2)c(Cl)cc(S(=O)(=O)C)c1Cl
InChI:   InChI=1/C13H8Cl4O2S/c1-20(18,19)10-6-9(15)11(13(17)12(10)16)7-2-4-8(14)5-3-7/h2-6H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.083 g/mol  logS: -6.88911  SlogP: 5.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835812  Sterimol/B1: 2.08084  Sterimol/B2: 4.36309  Sterimol/B3: 4.48476
  Sterimol/B4: 4.53816  Sterimol/L: 15.7172 
 
 Surface and Volume Properties
  Accessible surface: 505.188  Positive charged surface: 151.369  Negative charged surface: 352.429  Volume: 278.125
  Hydrophobic surface: 443.122  Hydrophilic surface: 62.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.