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PUBCHEM-ZINC06891638

 MMsINC code: MMs03892501
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1ccc(N\N=C(/CC(OCC)=O)\C)c1C(OC)=O
InChI:   InChI=1/C12H16N2O4S/c1-4-18-10(15)7-8(2)13-14-9-5-6-19-11(9)12(16)17-3/h5-6,14H,4,7H2,1-3H3/b13-8+

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Potential Energy
Epot(MMFF94)=39.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.35087  SlogP: 2.2757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430908  Sterimol/B1: 2.68409  Sterimol/B2: 3.9719  Sterimol/B3: 4.28036
  Sterimol/B4: 5.93475  Sterimol/L: 17.3963 
 
 Surface and Volume Properties
  Accessible surface: 539.344  Positive charged surface: 348.341  Negative charged surface: 191.004  Volume: 260.875
  Hydrophobic surface: 433.822  Hydrophilic surface: 105.522
 
 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.