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PUBCHEM-ZINC02161992

 MMsINC code: MMs02877974
Type: Neutral
Formula: C12H6Cl4S
SMILES:   Clc1cc(Cl)c(Cl)cc1Sc1ccc(Cl)cc1
InChI:   InChI=1/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.058 g/mol  logS: -7.1673  SlogP: 6.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123583  Sterimol/B1: 2.47195  Sterimol/B2: 4.33878  Sterimol/B3: 4.8337
  Sterimol/B4: 5.82103  Sterimol/L: 13.8635 
 
 Surface and Volume Properties
  Accessible surface: 487.429  Positive charged surface: 119.896  Negative charged surface: 367.533  Volume: 248.25
  Hydrophobic surface: 459.387  Hydrophilic surface: 28.042
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.