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ENAMINE-ZINC05798415

 MMsINC code: MMs01640608
Type: Neutral
Formula: C16H20N4OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)CC)C)c1nncn1CC=C
InChI:   InChI=1/C16H20N4OS/c1-4-10-20-11-17-19-16(20)22-12(3)15(21)18-14-8-6-13(5-2)7-9-14/h4,6-9,11-12H,1,5,10H2,2-3H3,(H,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -5.30954  SlogP: 3.41217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359634  Sterimol/B1: 2.38128  Sterimol/B2: 3.24524  Sterimol/B3: 4.44356
  Sterimol/B4: 5.31457  Sterimol/L: 18.8582 
 
 Surface and Volume Properties
  Accessible surface: 598.88  Positive charged surface: 370.605  Negative charged surface: 228.275  Volume: 310.625
  Hydrophobic surface: 402.66  Hydrophilic surface: 196.22
 
 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.