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PUBCHEM-ZINC06091759

 MMsINC code: MMs03537806
Type: Neutral
Formula: C6H5BrO2S
SMILES:   Brc1c(S)c(O)ccc1O
InChI:   InChI=1/C6H5BrO2S/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.074 g/mol  logS: -2.76935  SlogP: 2.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472968  Sterimol/B1: 2.23476  Sterimol/B2: 2.52106  Sterimol/B3: 2.78553
  Sterimol/B4: 6.64253  Sterimol/L: 8.85317 
 
 Surface and Volume Properties
  Accessible surface: 332.844  Positive charged surface: 145.455  Negative charged surface: 187.389  Volume: 150.125
  Hydrophobic surface: 203.683  Hydrophilic surface: 129.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.