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ENAMINE-ZINC03299307

 MMsINC code: MMs01357625
Type: Neutral
Formula: C15H23N3OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H23N3OS/c1-4-13-7-5-6-8-18(13)14(19)10-20-15-16-11(2)9-12(3)17-15/h9,13H,4-8,10H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.435 g/mol  logS: -3.88737  SlogP: 2.97664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299719  Sterimol/B1: 2.56115  Sterimol/B2: 3.09198  Sterimol/B3: 3.1295
  Sterimol/B4: 7.12856  Sterimol/L: 15.7998 
 
 Surface and Volume Properties
  Accessible surface: 560.672  Positive charged surface: 394.3  Negative charged surface: 166.372  Volume: 294.375
  Hydrophobic surface: 458.538  Hydrophilic surface: 102.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.