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ASINEX-ZINC00284684

 MMsINC code: MMs00108372
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1cc(nc1Nc1ccc(O)cc1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H15N3O2S/c1-11(21)18-13-4-2-12(3-5-13)16-10-23-17(20-16)19-14-6-8-15(22)9-7-14/h2-10,22H,1H3,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=85.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -4.71925  SlogP: 4.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127798  Sterimol/B1: 2.83029  Sterimol/B2: 2.8733  Sterimol/B3: 3.80336
  Sterimol/B4: 4.01172  Sterimol/L: 20.1652 
 
 Surface and Volume Properties
  Accessible surface: 572.875  Positive charged surface: 325.052  Negative charged surface: 247.823  Volume: 299.25
  Hydrophobic surface: 427.328  Hydrophilic surface: 145.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.