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ENAMINE-ZINC03590683

 MMsINC code: MMs01518752
Type: Neutral
Formula: C11H14N2O4S
SMILES:   s1c(C)c(C)c(C(OCC(=O)N)=O)c1NC(=O)C
InChI:   InChI=1/C11H14N2O4S/c1-5-6(2)18-10(13-7(3)14)9(5)11(16)17-4-8(12)15/h4H2,1-3H3,(H2,12,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=56.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.69349  SlogP: 0.96544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775935  Sterimol/B1: 2.17159  Sterimol/B2: 3.3099  Sterimol/B3: 4.07919
  Sterimol/B4: 9.54655  Sterimol/L: 13.5618 
 
 Surface and Volume Properties
  Accessible surface: 498.508  Positive charged surface: 288.28  Negative charged surface: 210.228  Volume: 238.125
  Hydrophobic surface: 308.71  Hydrophilic surface: 189.798
 
 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.