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ENAMINE-ZINC02659734

 MMsINC code: MMs01281374
Type: Neutral
Formula: C17H15N3OS
SMILES:   s1cccc1\C=C\C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C17H15N3OS/c1-13-12-16(20(19-13)14-6-3-2-4-7-14)18-17(21)10-9-15-8-5-11-22-15/h2-12H,1H3,(H,18,21)/b10-9+

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Potential Energy
Epot(MMFF94)=90.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -4.44592  SlogP: 3.89412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161189  Sterimol/B1: 2.17836  Sterimol/B2: 2.68992  Sterimol/B3: 2.85397
  Sterimol/B4: 10.1632  Sterimol/L: 16.1537 
 
 Surface and Volume Properties
  Accessible surface: 567.409  Positive charged surface: 270.159  Negative charged surface: 297.25  Volume: 292.625
  Hydrophobic surface: 523.002  Hydrophilic surface: 44.407
 
 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.