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PUBCHEM-ZINC00962907

 MMsINC code: MMs02745342
Type: Neutral
Formula: C18H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCC(C)C)C(OC)=O
InChI:   InChI=1/C18H28N2O3S/c1-13(2)9-10-20(17(21)14-7-5-4-6-8-14)11-16-19-15(12-24-16)18(22)23-3/h12-14H,4-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -4.07506  SlogP: 4.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114005  Sterimol/B1: 2.45286  Sterimol/B2: 3.33618  Sterimol/B3: 4.52492
  Sterimol/B4: 9.04795  Sterimol/L: 16.0675 
 
 Surface and Volume Properties
  Accessible surface: 629.974  Positive charged surface: 442.162  Negative charged surface: 187.811  Volume: 349.125
  Hydrophobic surface: 515.019  Hydrophilic surface: 114.955
 
 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.