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CHEMBRIDGE-ZINC01052203

 MMsINC code: MMs00653363
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1c(NC(=O)C2CCC2)c(cc1C)C(OCC)=O
InChI:   InChI=1/C13H17NO3S/c1-3-17-13(16)10-7-8(2)18-12(10)14-11(15)9-5-4-6-9/h7,9H,3-6H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=45.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -3.39839  SlogP: 2.97182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413566  Sterimol/B1: 2.50392  Sterimol/B2: 2.89303  Sterimol/B3: 2.96013
  Sterimol/B4: 8.646  Sterimol/L: 14.5318 
 
 Surface and Volume Properties
  Accessible surface: 517.837  Positive charged surface: 213.521  Negative charged surface: 136.549  Volume: 251.375
  Hydrophobic surface: 440.205  Hydrophilic surface: 77.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.