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PUBCHEM-ZINC02764042

 MMsINC code: MMs02919504
Type: Neutral
Formula: C13H16N2O4S
SMILES:   s1c(C(=O)N)c(C)c(C(OC)=O)c1NC(=O)C1CCC1
InChI:   InChI=1/C13H16N2O4S/c1-6-8(13(18)19-2)12(20-9(6)10(14)16)15-11(17)7-4-3-5-7/h7H,3-5H2,1-2H3,(H2,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=62.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.3233  SlogP: 1.68062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545015  Sterimol/B1: 2.77974  Sterimol/B2: 3.30151  Sterimol/B3: 6.00285
  Sterimol/B4: 6.19806  Sterimol/L: 13.4119 
 
 Surface and Volume Properties
  Accessible surface: 521.099  Positive charged surface: 214.319  Negative charged surface: 138.767  Volume: 263.25
  Hydrophobic surface: 365.878  Hydrophilic surface: 155.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.