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IFLAB-ZINC04375421

 MMsINC code: MMs02049914
Type: Neutral
Formula: C20H19FN2O2S
SMILES:   s1cc(nc1-c1cc(F)ccc1)CCNC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C20H19FN2O2S/c1-2-25-18-8-6-14(7-9-18)19(24)22-11-10-17-13-26-20(23-17)15-4-3-5-16(21)12-15/h3-9,12-13H,2,10-11H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=72.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -5.74116  SlogP: 4.32037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241149  Sterimol/B1: 2.37359  Sterimol/B2: 4.26768  Sterimol/B3: 4.84562
  Sterimol/B4: 5.43105  Sterimol/L: 21.7744 
 
 Surface and Volume Properties
  Accessible surface: 666.068  Positive charged surface: 374.27  Negative charged surface: 291.798  Volume: 344.375
  Hydrophobic surface: 579.698  Hydrophilic surface: 86.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.