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IFLAB-ZINC04166450

 MMsINC code: MMs02024196
Type: Neutral
Formula: C18H19FN6O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1ncnc2n(nnc12)Cc1ccc(F)cc1
InChI:   InChI=1/C18H19FN6O2S/c19-13-5-3-12(4-6-13)9-25-17-16(23-24-25)18(22-11-21-17)28-10-15(26)20-8-14-2-1-7-27-14/h3-6,11,14H,1-2,7-10H2,(H,20,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.4435 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: 0.0388896  Sterimol/B1: 3.20183  Sterimol/B2: 4.13568  Sterimol/B3: 4.2241
  Sterimol/B4: 5.12245  Sterimol/L: 21.1351 
 
 Surface and Volume Properties
  Accessible surface: 676.514  Positive charged surface: 441.02  Negative charged surface: 235.494  Volume: 356.375
  Hydrophobic surface: 474.511  Hydrophilic surface: 202.003
 
 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.