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ASINEX-ZINC02308584

 MMsINC code: MMs00268477
Type: Neutral
Formula: C17H12BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C17H12BrN3O2S/c18-13-5-1-3-11(9-13)15(22)20-14-6-2-4-12(10-14)16(23)21-17-19-7-8-24-17/h1-10H,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=83.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.272 g/mol  logS: -5.88662  SlogP: 4.4102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132566  Sterimol/B1: 2.41424  Sterimol/B2: 2.52542  Sterimol/B3: 4.08639
  Sterimol/B4: 8.16473  Sterimol/L: 19.1294 
 
 Surface and Volume Properties
  Accessible surface: 599.882  Positive charged surface: 268.62  Negative charged surface: 331.261  Volume: 318.625
  Hydrophobic surface: 492.655  Hydrophilic surface: 107.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.