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ENAMINE-ZINC02659447

 MMsINC code: MMs01281189
Type: Neutral
Formula: C20H15FN4OS
SMILES:   s1cc(nc1-c1cnn(c1NC(=O)c1cc(F)ccc1)-c1ccccc1)C
InChI:   InChI=1/C20H15FN4OS/c1-13-12-27-20(23-13)17-11-22-25(16-8-3-2-4-9-16)18(17)24-19(26)14-6-5-7-15(21)10-14/h2-12H,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=124.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.431 g/mol  logS: -5.9837  SlogP: 4.69562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704255  Sterimol/B1: 3.24252  Sterimol/B2: 3.69211  Sterimol/B3: 5.08314
  Sterimol/B4: 7.57615  Sterimol/L: 15.5565 
 
 Surface and Volume Properties
  Accessible surface: 603.054  Positive charged surface: 325.451  Negative charged surface: 277.602  Volume: 339.625
  Hydrophobic surface: 552.826  Hydrophilic surface: 50.228
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.