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IFLAB-ZINC04166526

 MMsINC code: MMs02024237
Type: Neutral
Formula: C18H19FN6O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1ncnc2n(nnc12)Cc1ccccc1F
InChI:   InChI=1/C18H19FN6O2S/c19-14-6-2-1-4-12(14)9-25-17-16(23-24-25)18(22-11-21-17)28-10-15(26)20-8-13-5-3-7-27-13/h1-2,4,6,11,13H,3,5,7-10H2,(H,20,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=77.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.98116  SlogP: 2.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395637  Sterimol/B1: 2.45914  Sterimol/B2: 4.28646  Sterimol/B3: 4.40038
  Sterimol/B4: 6.4568  Sterimol/L: 20.8083 
 
 Surface and Volume Properties
  Accessible surface: 673.12  Positive charged surface: 442.341  Negative charged surface: 230.779  Volume: 353.875
  Hydrophobic surface: 472.294  Hydrophilic surface: 200.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.