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PUBCHEM-ZINC06092529

 MMsINC code: MMs03538654
Type: Neutral
Formula: C8H8Br2S
SMILES:   BrC(CBr)c1cc(S)ccc1
InChI:   InChI=1/C8H8Br2S/c9-5-8(10)6-2-1-3-7(11)4-6/h1-4,8,11H,5H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.026 g/mol  logS: -4.56348  SlogP: 3.9017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101787  Sterimol/B1: 2.54414  Sterimol/B2: 3.11102  Sterimol/B3: 4.33076
  Sterimol/B4: 5.60611  Sterimol/L: 12.0998 
 
 Surface and Volume Properties
  Accessible surface: 403.572  Positive charged surface: 137.122  Negative charged surface: 266.45  Volume: 199.5
  Hydrophobic surface: 195.584  Hydrophilic surface: 207.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.