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PUBCHEM-ZINC05998854

 MMsINC code: MMs03482881
Type: Neutral
Formula: C14H10N2OS
SMILES:   s1c2c(cccc2)c(O)c1N=Nc1ccccc1
InChI:   InChI=1/C14H10N2OS/c17-13-11-8-4-5-9-12(11)18-14(13)16-15-10-6-2-1-3-7-10/h1-9,17H/b16-15+

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Potential Energy
Epot(MMFF94)=63.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.313 g/mol  logS: -4.72742  SlogP: 5.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00139378  Sterimol/B1: 2.158  Sterimol/B2: 2.24161  Sterimol/B3: 3.92901
  Sterimol/B4: 4.36503  Sterimol/L: 15.9326 
 
 Surface and Volume Properties
  Accessible surface: 478.35  Positive charged surface: 239.082  Negative charged surface: 233.378  Volume: 234.5
  Hydrophobic surface: 434.618  Hydrophilic surface: 43.732
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.