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PUBCHEM-ZINC04514601

 MMsINC code: MMs03127162
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCC)CCCCC)C
InChI:   InChI=1/C16H27N3O2S/c1-4-6-8-10-19(15(21)9-7-5-2)11-14(20)18-16-17-13(3)12-22-16/h12H,4-11H2,1-3H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=37.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.2373  SlogP: 3.59902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576962  Sterimol/B1: 2.17845  Sterimol/B2: 3.16366  Sterimol/B3: 4.32088
  Sterimol/B4: 11.6204  Sterimol/L: 16.8934 
 
 Surface and Volume Properties
  Accessible surface: 648.115  Positive charged surface: 449.359  Negative charged surface: 198.756  Volume: 332.125
  Hydrophobic surface: 504.943  Hydrophilic surface: 143.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.