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PUBCHEM-ZINC02785030

 MMsINC code: MMs02925692
Type: Neutral
Formula: C12H15NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C12H15NO5S/c1-5-18-12(16)9(14)13-10-8(11(15)17-4)6(2)7(3)19-10/h5H2,1-4H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=75.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -3.14295  SlogP: 1.65314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231634  Sterimol/B1: 2.76004  Sterimol/B2: 3.34806  Sterimol/B3: 4.7062
  Sterimol/B4: 6.59586  Sterimol/L: 15.5362 
 
 Surface and Volume Properties
  Accessible surface: 521.048  Positive charged surface: 326.724  Negative charged surface: 194.324  Volume: 254.25
  Hydrophobic surface: 377.552  Hydrophilic surface: 143.496
 
 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.