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IFLAB-ZINC05264956

 MMsINC code: MMs02088543
Type: Neutral
Formula: C22H19FN4OS
SMILES:   s1c2c(nc1N(C(=O)c1ccc(N(C)C)cc1)Cc1ncccc1)c(F)ccc2
InChI:   InChI=1/C22H19FN4OS/c1-26(2)17-11-9-15(10-12-17)21(28)27(14-16-6-3-4-13-24-16)22-25-20-18(23)7-5-8-19(20)29-22/h3-13H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=194.147 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: 0.0409528  Sterimol/B1: 3.18976  Sterimol/B2: 3.41395  Sterimol/B3: 3.80617
  Sterimol/B4: 8.49532  Sterimol/L: 18.3267 
 
 Surface and Volume Properties
  Accessible surface: 646.55  Positive charged surface: 421.506  Negative charged surface: 225.045  Volume: 370.375
  Hydrophobic surface: 588.05  Hydrophilic surface: 58.5
 
 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.