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IFLAB-ZINC04392466

 MMsINC code: MMs02051404
Type: Neutral
Formula: C20H18F2N2O2S
SMILES:   s1c(nc(C)c1CCNC(=O)c1c(F)cccc1F)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18F2N2O2S/c1-12-17(27-20(24-12)13-6-8-14(26-2)9-7-13)10-11-23-19(25)18-15(21)4-3-5-16(18)22/h3-9H,10-11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=76.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.438 g/mol  logS: -6.02232  SlogP: 4.37779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168293  Sterimol/B1: 2.10308  Sterimol/B2: 3.08231  Sterimol/B3: 3.95886
  Sterimol/B4: 7.58718  Sterimol/L: 22.0468 
 
 Surface and Volume Properties
  Accessible surface: 662.758  Positive charged surface: 378.239  Negative charged surface: 284.52  Volume: 348.125
  Hydrophobic surface: 592.789  Hydrophilic surface: 69.969
 
 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.