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PUBCHEM-ZINC05978508

 MMsINC code: MMs03473877
Type: Neutral
Formula: C16H27N3OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)NC1CCCCCC1
InChI:   InChI=1/C16H27N3OS/c1-2-3-10-13(17)16-19-14(11-21-16)15(20)18-12-8-6-4-5-7-9-12/h11-13H,2-10,17H2,1H3,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.478 g/mol  logS: -3.59608  SlogP: 3.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401614  Sterimol/B1: 2.71103  Sterimol/B2: 3.17397  Sterimol/B3: 3.52329
  Sterimol/B4: 7.16093  Sterimol/L: 18.1516 
 
 Surface and Volume Properties
  Accessible surface: 595.772  Positive charged surface: 420.34  Negative charged surface: 175.432  Volume: 315.625
  Hydrophobic surface: 476.073  Hydrophilic surface: 119.699
 
 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.