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CHEMBRIDGE-ZINC01055059

 MMsINC code: MMs00654373
Type: Neutral
Formula: C13H12BrNOS
SMILES:   Brc1ccccc1CNC(=O)Cc1sccc1
InChI:   InChI=1/C13H12BrNOS/c14-12-6-2-1-4-10(12)9-15-13(16)8-11-5-3-7-17-11/h1-7H,8-9H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.215 g/mol  logS: -4.25744  SlogP: 3.63587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437758  Sterimol/B1: 2.70326  Sterimol/B2: 3.11474  Sterimol/B3: 3.45674
  Sterimol/B4: 5.94981  Sterimol/L: 15.8732 
 
 Surface and Volume Properties
  Accessible surface: 500.524  Positive charged surface: 226.587  Negative charged surface: 273.937  Volume: 254
  Hydrophobic surface: 456.282  Hydrophilic surface: 44.242
 
 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.