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ASINEX-ZINC01361049

 MMsINC code: MMs00246352
Type: Neutral
Formula: C19H19FN4S
SMILES:   S=C(Nc1cccc(C)c1C)Nc1[nH]nc(C)c1-c1ccc(F)cc1
InChI:   InChI=1/C19H19FN4S/c1-11-5-4-6-16(12(11)2)21-19(25)22-18-17(13(3)23-24-18)14-7-9-15(20)10-8-14/h4-10H,1-3H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=144.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -6.88513  SlogP: 4.94996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459937  Sterimol/B1: 2.62939  Sterimol/B2: 4.18588  Sterimol/B3: 4.45561
  Sterimol/B4: 6.05253  Sterimol/L: 15.9586 
 
 Surface and Volume Properties
  Accessible surface: 596.331  Positive charged surface: 321.864  Negative charged surface: 274.466  Volume: 331.625
  Hydrophobic surface: 494.412  Hydrophilic surface: 101.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.