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PUBCHEM-ZINC03132125

 MMsINC code: MMs02999002
Type: Neutral
Formula: C9H6Cl2OS
SMILES:   ClC(Cl)=C\C=C\C(=O)c1sccc1
InChI:   InChI=1/C9H6Cl2OS/c10-9(11)5-1-3-7(12)8-4-2-6-13-8/h1-6H/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.118 g/mol  logS: -4.16017  SlogP: 3.9149  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.0125e-08  Sterimol/B1: 2.1842  Sterimol/B2: 2.1858  Sterimol/B3: 3.50309
  Sterimol/B4: 3.88272  Sterimol/L: 14.2498 
 
 Surface and Volume Properties
  Accessible surface: 411.244  Positive charged surface: 105.906  Negative charged surface: 305.338  Volume: 193.25
  Hydrophobic surface: 367.885  Hydrophilic surface: 43.359
 
 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.