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PHARMEK-ZINC01273723

 MMsINC code: MMs02620255
Type: Neutral
Formula: C16H12FN3OS
SMILES:   s1c(C(=O)c2ccccc2)c(nc1Nc1ccc(F)cc1)N
InChI:   InChI=1/C16H12FN3OS/c17-11-6-8-12(9-7-11)19-16-20-15(18)14(22-16)13(21)10-4-2-1-3-5-10/h1-9H,18H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=72.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -5.02942  SlogP: 3.839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226048  Sterimol/B1: 2.61778  Sterimol/B2: 2.77783  Sterimol/B3: 2.97856
  Sterimol/B4: 6.29724  Sterimol/L: 17.0647 
 
 Surface and Volume Properties
  Accessible surface: 524.966  Positive charged surface: 274.89  Negative charged surface: 250.077  Volume: 274.5
  Hydrophobic surface: 398.719  Hydrophilic surface: 126.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.