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PUBCHEM-ZINC06592869

 MMsINC code: MMs03811512
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-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6848 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: 0.0514326  Sterimol/B1: 2.24726  Sterimol/B2: 3.34257  Sterimol/B3: 4.05864
  Sterimol/B4: 7.91061  Sterimol/L: 18.3168 
 
 Surface and Volume Properties
  Accessible surface: 607.084  Positive charged surface: 427.293  Negative charged surface: 179.792  Volume: 316.25
  Hydrophobic surface: 469.241  Hydrophilic surface: 137.843
 
 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.