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PUBCHEM-ZINC00961944

 MMsINC code: MMs02745007
Type: Neutral
Formula: C18H28N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CCC1CCCC1)C(OCC)=O
InChI:   InChI=1/C18H28N2O3S/c1-4-23-18(22)15-12-24-16(19-15)11-20(13(2)3)17(21)10-9-14-7-5-6-8-14/h12-14H,4-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=61.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -4.32594  SlogP: 4.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805735  Sterimol/B1: 2.45759  Sterimol/B2: 2.97925  Sterimol/B3: 4.13145
  Sterimol/B4: 11.0088  Sterimol/L: 15.366 
 
 Surface and Volume Properties
  Accessible surface: 657.122  Positive charged surface: 462.562  Negative charged surface: 194.56  Volume: 352.625
  Hydrophobic surface: 520.182  Hydrophilic surface: 136.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.