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PUBCHEM-ZINC04711767

 MMsINC code: MMs03162122
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCCCC)CCCC)C
InChI:   InChI=1/C17H29N3O2S/c1-4-6-8-9-10-16(22)20(11-7-5-2)13-15(21)19-17-18-12-14(3)23-17/h12H,4-11,13H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=35.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -4.75252  SlogP: 3.98912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512756  Sterimol/B1: 2.43446  Sterimol/B2: 3.36023  Sterimol/B3: 3.90325
  Sterimol/B4: 11.1115  Sterimol/L: 19.6919 
 
 Surface and Volume Properties
  Accessible surface: 680.934  Positive charged surface: 490.904  Negative charged surface: 190.029  Volume: 349.125
  Hydrophobic surface: 544.541  Hydrophilic surface: 136.393
 
 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.