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MAYBRIDGE-ZINC00115957

 MMsINC code: MMs02134256
Type: Neutral
Formula: C12H12N2O4S
SMILES:   s1ccc(C(OC)=O)c1N\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C12H12N2O4S/c1-3-18-11(15)8(6-13)7-14-10-9(4-5-19-10)12(16)17-2/h4-5,7,14H,3H2,1-2H3/b8-7-

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Potential Energy
Epot(MMFF94)=39.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.304 g/mol  logS: -2.92299  SlogP: 1.91718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142912  Sterimol/B1: 2.52767  Sterimol/B2: 2.6555  Sterimol/B3: 4.27362
  Sterimol/B4: 6.98063  Sterimol/L: 14.0456 
 
 Surface and Volume Properties
  Accessible surface: 523.197  Positive charged surface: 318.536  Negative charged surface: 204.661  Volume: 250.75
  Hydrophobic surface: 363.846  Hydrophilic surface: 159.351
 
 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.