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ENAMINE-ZINC06110936

 MMsINC code: MMs01656501
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c2N=CN(CC(=O)c3ccc(NC(=O)CC)cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H19N3O3S/c1-4-16(24)21-14-7-5-13(6-8-14)15(23)9-22-10-20-18-17(19(22)25)11(2)12(3)26-18/h5-8,10H,4,9H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=71.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.93108  SlogP: 3.71194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041354  Sterimol/B1: 2.53655  Sterimol/B2: 2.54362  Sterimol/B3: 4.90865
  Sterimol/B4: 6.15271  Sterimol/L: 20.9621 
 
 Surface and Volume Properties
  Accessible surface: 627.634  Positive charged surface: 369.833  Negative charged surface: 257.801  Volume: 341.125
  Hydrophobic surface: 474.702  Hydrophilic surface: 152.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.