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PUBCHEM-ZINC06592782

 MMsINC code: MMs03811440
Type: Neutral
Formula: C16H27N3OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C16H27N3OS/c1-3-4-5-13(17)16-19-14(10-21-16)15(20)18-12-8-6-11(2)7-9-12/h10-13H,3-9,17H2,1-2H3,(H,18,20)/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.478 g/mol  logS: -3.59608  SlogP: 3.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090164  Sterimol/B1: 3.14831  Sterimol/B2: 3.55265  Sterimol/B3: 4.87113
  Sterimol/B4: 7.89464  Sterimol/L: 16.0721 
 
 Surface and Volume Properties
  Accessible surface: 600.687  Positive charged surface: 424.387  Negative charged surface: 176.3  Volume: 316
  Hydrophobic surface: 468.462  Hydrophilic surface: 132.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.