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PUBCHEM-ZINC06039214

 MMsINC code: MMs03508331
Type: Neutral
Formula: C13H19NO3S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)CCC
InChI:   InChI=1/C13H19NO3S/c1-5-7-10(15)14-12-11(13(16)17-4)9(6-2)8(3)18-12/h5-7H2,1-4H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=50.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.64714  SlogP: 3.14409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495035  Sterimol/B1: 3.1565  Sterimol/B2: 3.22853  Sterimol/B3: 5.14517
  Sterimol/B4: 6.14912  Sterimol/L: 15.29 
 
 Surface and Volume Properties
  Accessible surface: 518.38  Positive charged surface: 357.876  Negative charged surface: 160.504  Volume: 260.75
  Hydrophobic surface: 410.335  Hydrophilic surface: 108.045
 
 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.