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ENAMINE-ZINC06608543

 MMsINC code: MMs01685736
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1CC(=O)Nc1n2c(nc1-c1ccccc1)C(=CC=C2)C
InChI:   InChI=1/C20H17N3OS/c1-14-7-5-11-23-19(14)22-18(15-8-3-2-4-9-15)20(23)21-17(24)13-16-10-6-12-25-16/h2-12H,13H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=105.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.17724  SlogP: 4.68037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766799  Sterimol/B1: 2.8932  Sterimol/B2: 3.59788  Sterimol/B3: 4.48814
  Sterimol/B4: 10.0843  Sterimol/L: 14.6872 
 
 Surface and Volume Properties
  Accessible surface: 603.001  Positive charged surface: 318.792  Negative charged surface: 284.209  Volume: 330.5
  Hydrophobic surface: 566.155  Hydrophilic surface: 36.846
 
 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.