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IFLAB-ZINC02173237

 MMsINC code: MMs01988430
Type: Neutral
Formula: C12H6Br2S
SMILES:   Brc1cc2c3cc(Br)ccc3sc2cc1
InChI:   InChI=1/C12H6Br2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3279 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: 1.82285e-07  Sterimol/B1: 2.18423  Sterimol/B2: 2.18577  Sterimol/B3: 4.3195
  Sterimol/B4: 4.94685  Sterimol/L: 12.5673 
 
 Surface and Volume Properties
  Accessible surface: 448.649  Positive charged surface: 115.044  Negative charged surface: 322.477  Volume: 233.75
  Hydrophobic surface: 448.649  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.