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MAYBRIDGE-ZINC04390005

 MMsINC code: MMs02173843
Type: Neutral
Formula: C14H10FN3S
SMILES:   s1c2c(nc1\C=N\Nc1cc(F)ccc1)cccc2
InChI:   InChI=1/C14H10FN3S/c15-10-4-3-5-11(8-10)18-16-9-14-17-12-6-1-2-7-13(12)19-14/h1-9,18H/b16-9+

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Potential Energy
Epot(MMFF94)=65.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.319 g/mol  logS: -3.81882  SlogP: 3.8814  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19777e-07  Sterimol/B1: 2.18401  Sterimol/B2: 2.18599  Sterimol/B3: 3.72249
  Sterimol/B4: 4.76038  Sterimol/L: 16.792 
 
 Surface and Volume Properties
  Accessible surface: 501.986  Positive charged surface: 257.048  Negative charged surface: 244.938  Volume: 244.875
  Hydrophobic surface: 423.77  Hydrophilic surface: 78.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.