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COMGENEX-ZINC04720346

 MMsINC code: MMs01155496
Type: Neutral
Formula: C14H24N2O3S
SMILES:   S(CCCC(OCC)=O)c1ncc(n1CC(C)C)CO
InChI:   InChI=1/C14H24N2O3S/c1-4-19-13(18)6-5-7-20-14-15-8-12(10-17)16(14)9-11(2)3/h8,11,17H,4-7,9-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=21.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -2.98001  SlogP: 2.9996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261616  Sterimol/B1: 3.10513  Sterimol/B2: 3.27065  Sterimol/B3: 4.82085
  Sterimol/B4: 5.21397  Sterimol/L: 18.4471 
 
 Surface and Volume Properties
  Accessible surface: 585.97  Positive charged surface: 443.994  Negative charged surface: 141.976  Volume: 300.75
  Hydrophobic surface: 396.218  Hydrophilic surface: 189.752
 
 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.