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OAKWOOD-ZINC02384126

 MMsINC code: MMs02543512
Type: Neutral
Formula: C7H7BrO2S
SMILES:   Brc1cc(S(=O)(=O)C)ccc1
InChI:   InChI=1/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.101 g/mol  logS: -2.61596  SlogP: 1.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124935  Sterimol/B1: 2.06072  Sterimol/B2: 3.89519  Sterimol/B3: 4.10815
  Sterimol/B4: 4.69663  Sterimol/L: 10.3677 
 
 Surface and Volume Properties
  Accessible surface: 356.086  Positive charged surface: 125.171  Negative charged surface: 230.915  Volume: 167.375
  Hydrophobic surface: 289.144  Hydrophilic surface: 66.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.