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IFLAB-ZINC02689036

 MMsINC code: MMs01993654
Type: Neutral
Formula: C9H8N2O2S
SMILES:   S1C/C(/NC1=O)=N\c1ccccc1O
InChI:   InChI=1/C9H8N2O2S/c12-7-4-2-1-3-6(7)10-8-5-14-9(13)11-8/h1-4,12H,5H2,(H,10,11,13)

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Potential Energy
Epot(MMFF94)=24.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.90378  SlogP: 1.8786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681114  Sterimol/B1: 2.32703  Sterimol/B2: 2.51639  Sterimol/B3: 3.73917
  Sterimol/B4: 5.87633  Sterimol/L: 12.5206 
 
 Surface and Volume Properties
  Accessible surface: 385.607  Positive charged surface: 199.36  Negative charged surface: 186.247  Volume: 178.625
  Hydrophobic surface: 182.156  Hydrophilic surface: 203.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.