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ASINEX-ZINC00312066

 MMsINC code: MMs00116305
Type: Neutral
Formula: C12H6Br2S
SMILES:   Brc1cc2sc3cc(Br)ccc3c2cc1
InChI:   InChI=1/C12H6Br2S/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.054 g/mol  logS: -6.91277  SlogP: 5.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02852e-07  Sterimol/B1: 2.18373  Sterimol/B2: 2.18627  Sterimol/B3: 2.66739
  Sterimol/B4: 5.60085  Sterimol/L: 15.0799 
 
 Surface and Volume Properties
  Accessible surface: 442.956  Positive charged surface: 112.932  Negative charged surface: 318.903  Volume: 233.75
  Hydrophobic surface: 442.956  Hydrophilic surface: 0
 
 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.