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IFLAB-ZINC04372076

 MMsINC code: MMs02048731
Type: Neutral
Formula: C21H20FN3OS
SMILES:   S(CC(=O)N1CCN(CC1)c1ccc(F)cc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H20FN3OS/c22-17-6-8-18(9-7-17)24-11-13-25(14-12-24)21(26)15-27-20-10-5-16-3-1-2-4-19(16)23-20/h1-10H,11-15H2

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Potential Energy
Epot(MMFF94)=145.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.475 g/mol  logS: -5.53823  SlogP: 3.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332482  Sterimol/B1: 2.91984  Sterimol/B2: 3.4181  Sterimol/B3: 3.75862
  Sterimol/B4: 7.62358  Sterimol/L: 18.8341 
 
 Surface and Volume Properties
  Accessible surface: 636.034  Positive charged surface: 363.894  Negative charged surface: 266.604  Volume: 355.25
  Hydrophobic surface: 543.326  Hydrophilic surface: 92.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.