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IBS-ZINC04457526

 MMsINC code: MMs01886190
Type: Neutral
Formula: C16H12FN3OS
SMILES:   s1c(C(=O)c2ccc(F)cc2)c(nc1Nc1ccccc1)N
InChI:   InChI=1/C16H12FN3OS/c17-11-8-6-10(7-9-11)13(21)14-15(18)20-16(22-14)19-12-4-2-1-3-5-12/h1-9H,18H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=73.7697 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: 0.0226129  Sterimol/B1: 2.65463  Sterimol/B2: 2.94875  Sterimol/B3: 4.20793
  Sterimol/B4: 4.86092  Sterimol/L: 16.7985 
 
 Surface and Volume Properties
  Accessible surface: 524.52  Positive charged surface: 272.926  Negative charged surface: 251.594  Volume: 273.25
  Hydrophobic surface: 396.281  Hydrophilic surface: 128.239
 
 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.