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PUBCHEM-ZINC05473119

 MMsINC code: MMs03279467
Type: Neutral
Formula: C14H16N2O6S
SMILES:   s1ccc(C(OC)=O)c1N\C=C(/C(=O)C)\C(=O)NC(OCC)=O
InChI:   InChI=1/C14H16N2O6S/c1-4-22-14(20)16-11(18)10(8(2)17)7-15-12-9(5-6-23-12)13(19)21-3/h5-7,15H,4H2,1-3H3,(H,16,18,20)/b10-7-

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Potential Energy
Epot(MMFF94)=41.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.356 g/mol  logS: -3.11286  SlogP: 1.6922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092311  Sterimol/B1: 2.174  Sterimol/B2: 3.05222  Sterimol/B3: 4.93847
  Sterimol/B4: 9.53649  Sterimol/L: 14.3671 
 
 Surface and Volume Properties
  Accessible surface: 595.867  Positive charged surface: 356.832  Negative charged surface: 239.035  Volume: 295.875
  Hydrophobic surface: 425.403  Hydrophilic surface: 170.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03279468
PUBCHEM-ZINC05473119