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CHEMBRIDGE-ZINC01053620

 MMsINC code: MMs00653706
Type: Neutral
Formula: C14H19NO3S
SMILES:   s1c(NC(=O)C2CCC2)c(cc1CCC)C(OC)=O
InChI:   InChI=1/C14H19NO3S/c1-3-5-10-8-11(14(17)18-2)13(19-10)15-12(16)9-6-4-7-9/h8-9H,3-7H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=45.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.78817  SlogP: 3.22577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478478  Sterimol/B1: 2.41079  Sterimol/B2: 2.74275  Sterimol/B3: 3.12375
  Sterimol/B4: 9.46952  Sterimol/L: 14.8519 
 
 Surface and Volume Properties
  Accessible surface: 537.071  Positive charged surface: 260.884  Negative charged surface: 108.583  Volume: 270.375
  Hydrophobic surface: 456.562  Hydrophilic surface: 80.509
 
 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.