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CHEMBRIDGE-ZINC00188289

 MMsINC code: MMs00594148
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1c(NC(=O)C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C11H15NO3S/c1-4-8-6-9(11(14)15-5-2)10(16-8)12-7(3)13/h6H,4-5H2,1-3H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=30.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.78344  SlogP: 2.44557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521288  Sterimol/B1: 2.05219  Sterimol/B2: 2.55002  Sterimol/B3: 3.42445
  Sterimol/B4: 9.78809  Sterimol/L: 12.8745 
 
 Surface and Volume Properties
  Accessible surface: 479.775  Positive charged surface: 319.735  Negative charged surface: 160.04  Volume: 226.875
  Hydrophobic surface: 357.982  Hydrophilic surface: 121.793
 
 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.