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PUBCHEM-ZINC06503355

 MMsINC code: MMs03772586
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S1C=CN2C1=NC(=CC2=O)COC(=O)\C=C/c1ccc(OCC=C)cc1
InChI:   InChI=1/C19H16N2O4S/c1-2-10-24-16-6-3-14(4-7-16)5-8-18(23)25-13-15-12-17(22)21-9-11-26-19(21)20-15/h2-9,11-12H,1,10,13H2/b8-5-

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Potential Energy
Epot(MMFF94)=100.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -4.7282  SlogP: 3.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264426  Sterimol/B1: 2.64331  Sterimol/B2: 3.60259  Sterimol/B3: 3.64117
  Sterimol/B4: 7.3296  Sterimol/L: 21.4635 
 
 Surface and Volume Properties
  Accessible surface: 644.835  Positive charged surface: 335.864  Negative charged surface: 308.971  Volume: 333.5
  Hydrophobic surface: 432.428  Hydrophilic surface: 212.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.