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PUBCHEM-ZINC06123176

 MMsINC code: MMs03549236
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)CC
InChI:   InChI=1/C12H17NO3S/c1-5-8-7(3)17-11(13-9(14)6-2)10(8)12(15)16-4/h5-6H2,1-4H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=49.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -3.13192  SlogP: 2.75399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652352  Sterimol/B1: 2.13455  Sterimol/B2: 4.35533  Sterimol/B3: 5.20063
  Sterimol/B4: 6.24012  Sterimol/L: 14.1189 
 
 Surface and Volume Properties
  Accessible surface: 488.237  Positive charged surface: 331.406  Negative charged surface: 156.831  Volume: 244.5
  Hydrophobic surface: 379.672  Hydrophilic surface: 108.565
 
 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.