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ASINEX-ZINC00284058

 MMsINC code: MMs00108213
Type: Neutral
Formula: C19H15N3O2S
SMILES:   S(C(NC(=O)c1ccccc1)C(=O)c1ccccc1)c1ncccn1
InChI:   InChI=1/C19H15N3O2S/c23-16(14-8-3-1-4-9-14)18(25-19-20-12-7-13-21-19)22-17(24)15-10-5-2-6-11-15/h1-13,18H,(H,22,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -5.83133  SlogP: 3.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120565  Sterimol/B1: 2.60355  Sterimol/B2: 2.78268  Sterimol/B3: 4.578
  Sterimol/B4: 9.41701  Sterimol/L: 15.9921 
 
 Surface and Volume Properties
  Accessible surface: 603.2  Positive charged surface: 326.33  Negative charged surface: 276.87  Volume: 324.625
  Hydrophobic surface: 490.312  Hydrophilic surface: 112.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.