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NCID-ZINC01561060

 MMsINC code: MMs02223297
Type: Neutral
Formula: C11H19NO2S
SMILES:   S1CC(NC12CCCCC2)C(OCC)=O
InChI:   InChI=1/C11H19NO2S/c1-2-14-10(13)9-8-15-11(12-9)6-4-3-5-7-11/h9,12H,2-8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -2.76068  SlogP: 1.9149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109557  Sterimol/B1: 3.14619  Sterimol/B2: 3.41651  Sterimol/B3: 3.82032
  Sterimol/B4: 4.95091  Sterimol/L: 14.1075 
 
 Surface and Volume Properties
  Accessible surface: 452.815  Positive charged surface: 328.021  Negative charged surface: 124.794  Volume: 225.875
  Hydrophobic surface: 352.836  Hydrophilic surface: 99.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.