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ASINEX-ZINC04559948

 MMsINC code: MMs00352391
Type: Neutral
Formula: C10H17NO2S
SMILES:   S1CCC(NC(=O)C(CC)CC)C1=O
InChI:   InChI=1/C10H17NO2S/c1-3-7(4-2)9(12)11-8-5-6-14-10(8)13/h7-8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=30.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -2.93425  SlogP: 1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873029  Sterimol/B1: 2.28554  Sterimol/B2: 3.10512  Sterimol/B3: 3.3621
  Sterimol/B4: 5.5858  Sterimol/L: 12.9904 
 
 Surface and Volume Properties
  Accessible surface: 423.622  Positive charged surface: 274.974  Negative charged surface: 148.649  Volume: 209.625
  Hydrophobic surface: 269.026  Hydrophilic surface: 154.596
 
 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.