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ENAMINE-ZINC07238983

 MMsINC code: MMs01724616
Type: Neutral
Formula: C17H27N3OS
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C17H27N3OS/c1-10-7-6-8-15(11(10)2)20-16(21)9-22-17-18-13(4)12(3)14(5)19-17/h10-11,15H,6-9H2,1-5H3,(H,20,21)/t10-,11-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.489 g/mol  logS: -5.05883  SlogP: 3.43486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049563  Sterimol/B1: 3.51394  Sterimol/B2: 3.67758  Sterimol/B3: 4.01961
  Sterimol/B4: 5.00706  Sterimol/L: 17.742 
 
 Surface and Volume Properties
  Accessible surface: 600.845  Positive charged surface: 404.832  Negative charged surface: 196.013  Volume: 327.25
  Hydrophobic surface: 467.042  Hydrophilic surface: 133.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.