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OAKWOOD-ZINC04241711

 MMsINC code: MMs02548412
Type: Neutral
Formula: C14H11BrOS
SMILES:   Brc1ccc(cc1)C(=O)c1ccc(SC)cc1
InChI:   InChI=1/C14H11BrOS/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.211 g/mol  logS: -5.56948  SlogP: 4.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274608  Sterimol/B1: 2.4933  Sterimol/B2: 3.27595  Sterimol/B3: 3.7045
  Sterimol/B4: 4.58333  Sterimol/L: 16.2471 
 
 Surface and Volume Properties
  Accessible surface: 484.593  Positive charged surface: 188.569  Negative charged surface: 296.024  Volume: 251
  Hydrophobic surface: 407.456  Hydrophilic surface: 77.137
 
 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.