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ENAMINE-ZINC03268550

 MMsINC code: MMs01341077
Type: Neutral
Formula: C19H12F3N3O2S
SMILES:   s1cc(nc1)-c1c(n(nc1C(F)(F)F)-c1ccccc1)-c1ccc(O)cc1O
InChI:   InChI=1/C19H12F3N3O2S/c20-19(21,22)18-16(14-9-28-10-23-14)17(13-7-6-12(26)8-15(13)27)25(24-18)11-4-2-1-3-5-11/h1-10,26-27H

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Potential Energy
Epot(MMFF94)=119.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.384 g/mol  logS: -5.68435  SlogP: 5.4043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153374  Sterimol/B1: 3.39871  Sterimol/B2: 4.39346  Sterimol/B3: 4.90544
  Sterimol/B4: 8.1487  Sterimol/L: 14.6098 
 
 Surface and Volume Properties
  Accessible surface: 581.383  Positive charged surface: 268.378  Negative charged surface: 310.228  Volume: 329.75
  Hydrophobic surface: 355.581  Hydrophilic surface: 225.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.