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CHEMSTAR-ZINC04016314

 MMsINC code: MMs01087400
Type: Neutral
Formula: C14H8BrClN2O2S
SMILES:   Brc1cc2OC(=S)N(c2cc1)C(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C14H8BrClN2O2S/c15-8-1-6-11-12(7-8)20-14(21)18(11)13(19)17-10-4-2-9(16)3-5-10/h1-7H,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.653 g/mol  logS: -7.18672  SlogP: 4.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111302  Sterimol/B1: 2.23692  Sterimol/B2: 3.09475  Sterimol/B3: 4.49648
  Sterimol/B4: 5.26258  Sterimol/L: 17.6115 
 
 Surface and Volume Properties
  Accessible surface: 534.289  Positive charged surface: 173.317  Negative charged surface: 360.972  Volume: 280.75
  Hydrophobic surface: 422.017  Hydrophilic surface: 112.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.