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OTAVA-ZINC05375668

 MMsINC code: MMs02595414
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S\1C=C(OC(=O)C)N(C(=O)C)/C/1=N/c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O3S/c1-9-4-6-12(7-5-9)15-14-16(10(2)17)13(8-20-14)19-11(3)18/h4-8H,1-3H3/b15-14-

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Potential Energy
Epot(MMFF94)=84.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.76339  SlogP: 2.93982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442336  Sterimol/B1: 3.09752  Sterimol/B2: 3.4907  Sterimol/B3: 4.17433
  Sterimol/B4: 5.17137  Sterimol/L: 16.056 
 
 Surface and Volume Properties
  Accessible surface: 509.638  Positive charged surface: 279.994  Negative charged surface: 229.644  Volume: 263.75
  Hydrophobic surface: 408.923  Hydrophilic surface: 100.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.