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PEAKDALE-ZINC01496179

 MMsINC code: MMs02609851
Type: Neutral
Formula: C13H18N2O2S
SMILES:   S1CCC(NC(=O)CC(n2cccc2)(C)C)C1=O
InChI:   InChI=1/C13H18N2O2S/c1-13(2,15-6-3-4-7-15)9-11(16)14-10-5-8-18-12(10)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=51.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.16082  SlogP: 2.0731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765661  Sterimol/B1: 2.20825  Sterimol/B2: 2.84238  Sterimol/B3: 4.70732
  Sterimol/B4: 5.78586  Sterimol/L: 15.519 
 
 Surface and Volume Properties
  Accessible surface: 486.221  Positive charged surface: 290.622  Negative charged surface: 195.6  Volume: 257.5
  Hydrophobic surface: 317.306  Hydrophilic surface: 168.915
 
 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.