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COMGENEX-ZINC05097154

 MMsINC code: MMs01174941
Type: Neutral
Formula: C18H30N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)C(CCCC)CC)C(OCC)=O
InChI:   InChI=1/C18H30N2O3S/c1-6-9-10-14(7-2)17(21)20(13(4)5)11-16-19-15(12-24-16)18(22)23-8-3/h12-14H,6-11H2,1-5H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.515 g/mol  logS: -4.11453  SlogP: 4.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099073  Sterimol/B1: 2.47152  Sterimol/B2: 4.79276  Sterimol/B3: 5.7116
  Sterimol/B4: 5.88155  Sterimol/L: 18.9185 
 
 Surface and Volume Properties
  Accessible surface: 634.22  Positive charged surface: 431.677  Negative charged surface: 202.543  Volume: 357.875
  Hydrophobic surface: 476.482  Hydrophilic surface: 157.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.