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OAKWOOD-ZINC02573225

 MMsINC code: MMs02546473
Type: Neutral
Formula: C7H7BrOS
SMILES:   Brc1cc(sc1CC)C=O
InChI:   InChI=1/C7H7BrOS/c1-2-7-6(8)3-5(4-9)10-7/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.102 g/mol  logS: -2.80321  SlogP: 2.88547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780151  Sterimol/B1: 2.15826  Sterimol/B2: 3.12047  Sterimol/B3: 3.47893
  Sterimol/B4: 5.3647  Sterimol/L: 10.7916 
 
 Surface and Volume Properties
  Accessible surface: 348.998  Positive charged surface: 152.801  Negative charged surface: 196.196  Volume: 160.625
  Hydrophobic surface: 262.061  Hydrophilic surface: 86.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.