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IFLAB-ZINC04375428

 MMsINC code: MMs02049916
Type: Neutral
Formula: C20H19FN2O3S
SMILES:   s1cc(nc1-c1cc(F)ccc1)CCNC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H19FN2O3S/c1-25-17-7-6-13(11-18(17)26-2)19(24)22-9-8-16-12-27-20(23-16)14-4-3-5-15(21)10-14/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=92.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -5.46433  SlogP: 3.93887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341501  Sterimol/B1: 2.44716  Sterimol/B2: 3.77854  Sterimol/B3: 4.7074
  Sterimol/B4: 6.95302  Sterimol/L: 20.6922 
 
 Surface and Volume Properties
  Accessible surface: 670.332  Positive charged surface: 417.878  Negative charged surface: 252.454  Volume: 353.125
  Hydrophobic surface: 597.072  Hydrophilic surface: 73.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.