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PUBCHEM-ZINC06091819

 MMsINC code: MMs03537880
Type: Neutral
Formula: C6H5BrOS
SMILES:   Brc1cc(O)c(S)cc1
InChI:   InChI=1/C6H5BrOS/c7-4-1-2-6(9)5(8)3-4/h1-3,8-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.075 g/mol  logS: -3.1313  SlogP: 2.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315278  Sterimol/B1: 2.39478  Sterimol/B2: 2.67125  Sterimol/B3: 2.8926
  Sterimol/B4: 4.84406  Sterimol/L: 10.512 
 
 Surface and Volume Properties
  Accessible surface: 332.355  Positive charged surface: 124.63  Negative charged surface: 207.725  Volume: 143.75
  Hydrophobic surface: 236.749  Hydrophilic surface: 95.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.