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IFLAB-ZINC05265225

 MMsINC code: MMs02088546
Type: Neutral
Formula: C22H19FN4OS
SMILES:   s1c2cc(F)ccc2nc1N(C(=O)c1ccc(N(C)C)cc1)Cc1ncccc1
InChI:   InChI=1/C22H19FN4OS/c1-26(2)18-9-6-15(7-10-18)21(28)27(14-17-5-3-4-12-24-17)22-25-19-11-8-16(23)13-20(19)29-22/h3-13H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=137.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -5.4208  SlogP: 5.0098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126506  Sterimol/B1: 2.83853  Sterimol/B2: 3.7635  Sterimol/B3: 4.28254
  Sterimol/B4: 9.82798  Sterimol/L: 15.3242 
 
 Surface and Volume Properties
  Accessible surface: 625.815  Positive charged surface: 401.312  Negative charged surface: 224.503  Volume: 371.5
  Hydrophobic surface: 574.127  Hydrophilic surface: 51.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.