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ENAMINE-ZINC06111336

 MMsINC code: MMs01656650
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)NC(C)c1ccccc1)C2=O
InChI:   InChI=1/C19H19N3O2S/c1-12(13-6-3-2-4-7-13)21-16(23)10-22-11-20-18-17(19(22)24)14-8-5-9-15(14)25-18/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.78802  SlogP: 3.32524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591588  Sterimol/B1: 2.31137  Sterimol/B2: 3.506  Sterimol/B3: 5.3436
  Sterimol/B4: 6.1519  Sterimol/L: 17.8258 
 
 Surface and Volume Properties
  Accessible surface: 620.957  Positive charged surface: 384.347  Negative charged surface: 236.61  Volume: 330.375
  Hydrophobic surface: 500.916  Hydrophilic surface: 120.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.