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PUBCHEM-ZINC04914425

 MMsINC code: MMs03183172
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)CCC)C(=O)NCCC
InChI:   InChI=1/C17H27N3O2S/c1-3-9-18-16(21)14-12-23-15(19-14)11-20(10-4-2)17(22)13-7-5-6-8-13/h12-13H,3-11H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=42.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -2.82278  SlogP: 3.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555735  Sterimol/B1: 3.32045  Sterimol/B2: 3.63807  Sterimol/B3: 4.26879
  Sterimol/B4: 7.62905  Sterimol/L: 16.829 
 
 Surface and Volume Properties
  Accessible surface: 632.657  Positive charged surface: 439.79  Negative charged surface: 192.867  Volume: 336.625
  Hydrophobic surface: 514.019  Hydrophilic surface: 118.638
 
 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.