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PUBCHEM-ZINC03012105

 MMsINC code: MMs02979569
Type: Neutral
Formula: C14H8BrClN2S
SMILES:   Brc1ccccc1-c1sc(nn1)-c1ccc(Cl)cc1
InChI:   InChI=1/C14H8BrClN2S/c15-12-4-2-1-3-11(12)14-18-17-13(19-14)9-5-7-10(16)8-6-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.655 g/mol  logS: -7.91735  SlogP: 5.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.86467e-07  Sterimol/B1: 2.17668  Sterimol/B2: 2.19332  Sterimol/B3: 2.49034
  Sterimol/B4: 6.52201  Sterimol/L: 17.1923 
 
 Surface and Volume Properties
  Accessible surface: 510.764  Positive charged surface: 178.968  Negative charged surface: 331.796  Volume: 271
  Hydrophobic surface: 473.895  Hydrophilic surface: 36.869
 
 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.