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ENAMINE-ZINC06832168

 MMsINC code: MMs01701694
Type: Neutral
Formula: C19H19N3OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1Nc1cccc(C)c1C)C
InChI:   InChI=1/C19H19N3OS/c1-12-7-6-10-16(14(12)3)21-17-9-5-4-8-15(17)18(23)22-19-20-13(2)11-24-19/h4-11,21H,1-3H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=113.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.39434  SlogP: 5.06426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128661  Sterimol/B1: 2.3169  Sterimol/B2: 4.10276  Sterimol/B3: 4.59317
  Sterimol/B4: 10.4308  Sterimol/L: 14.6483 
 
 Surface and Volume Properties
  Accessible surface: 587.722  Positive charged surface: 342.364  Negative charged surface: 245.358  Volume: 325.875
  Hydrophobic surface: 529.684  Hydrophilic surface: 58.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.