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CHEMBRIDGE-ZINC00938580

 MMsINC code: MMs00645970
Type: Neutral
Formula: C12H17NO4S
SMILES:   s1c(NC(=O)COC)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C12H17NO4S/c1-4-8-6-9(12(15)17-5-2)11(18-8)13-10(14)7-16-3/h6H,4-5,7H2,1-3H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=50.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.91872  SlogP: 2.07207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336836  Sterimol/B1: 2.05988  Sterimol/B2: 2.40639  Sterimol/B3: 3.43815
  Sterimol/B4: 10.139  Sterimol/L: 14.9563 
 
 Surface and Volume Properties
  Accessible surface: 535.162  Positive charged surface: 389.983  Negative charged surface: 145.179  Volume: 252.375
  Hydrophobic surface: 404.747  Hydrophilic surface: 130.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.