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IFLAB-ZINC04162982

 MMsINC code: MMs02023263
Type: Neutral
Formula: C16H14N2S
SMILES:   S(Cc1ccccc1C)c1ncnc2c1cccc2
InChI:   InChI=1/C16H14N2S/c1-12-6-2-3-7-13(12)10-19-16-14-8-4-5-9-15(14)17-11-18-16/h2-9,11H,10H2,1H3

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Potential Energy
Epot(MMFF94)=55.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -5.7089  SlogP: 4.49692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104786  Sterimol/B1: 2.15218  Sterimol/B2: 4.38893  Sterimol/B3: 5.24358
  Sterimol/B4: 6.04257  Sterimol/L: 15.3562 
 
 Surface and Volume Properties
  Accessible surface: 497.979  Positive charged surface: 290.112  Negative charged surface: 202.97  Volume: 262.625
  Hydrophobic surface: 409.406  Hydrophilic surface: 88.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.