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PUBCHEM-ZINC00689866

 MMsINC code: MMs02728217
Type: Neutral
Formula: C8H3Br3S
SMILES:   Brc1c2c(sc1Br)cc(Br)cc2
InChI:   InChI=1/C8H3Br3S/c9-4-1-2-5-6(3-4)12-8(11)7(5)10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.89 g/mol  logS: -6.46774  SlogP: 5.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05524e-07  Sterimol/B1: 2.18383  Sterimol/B2: 2.18617  Sterimol/B3: 3.29061
  Sterimol/B4: 5.24969  Sterimol/L: 12.8719 
 
 Surface and Volume Properties
  Accessible surface: 408.333  Positive charged surface: 64.1715  Negative charged surface: 338.626  Volume: 210.625
  Hydrophobic surface: 408.333  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.