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ASINEX-ZINC02928501

 MMsINC code: MMs00281372
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C18H15N3O2S/c22-16(12-13-4-2-1-3-5-13)20-15-8-6-14(7-9-15)17(23)21-18-19-10-11-24-18/h1-11H,12H2,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=88.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -4.8577  SlogP: 3.57657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032776  Sterimol/B1: 2.37514  Sterimol/B2: 3.41975  Sterimol/B3: 4.11349
  Sterimol/B4: 7.22713  Sterimol/L: 19.0646 
 
 Surface and Volume Properties
  Accessible surface: 595.55  Positive charged surface: 338.932  Negative charged surface: 256.618  Volume: 311.25
  Hydrophobic surface: 487.577  Hydrophilic surface: 107.973
 
 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.