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PUBCHEM-ZINC02173392

 MMsINC code: MMs02881074
Type: Neutral
Formula: C8H9BrO3S
SMILES:   BrCCOS(=O)(=O)c1ccccc1
InChI:   InChI=1/C8H9BrO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.127 g/mol  logS: -2.87366  SlogP: 1.7868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197256  Sterimol/B1: 3.17009  Sterimol/B2: 4.41022  Sterimol/B3: 4.53075
  Sterimol/B4: 5.24451  Sterimol/L: 11.1 
 
 Surface and Volume Properties
  Accessible surface: 396.888  Positive charged surface: 167.087  Negative charged surface: 229.801  Volume: 191.625
  Hydrophobic surface: 242.342  Hydrophilic surface: 154.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.