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IBS-ZINC04075023

 MMsINC code: MMs01878574
Type: Neutral
Formula: C17H13F3N2O4S
SMILES:   S(CC(O)=O)c1nc(cc(C(F)(F)F)c1C#N)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H13F3N2O4S/c1-25-13-4-3-9(5-14(13)26-2)12-6-11(17(18,19)20)10(7-21)16(22-12)27-8-15(23)24/h3-6H,8H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.361 g/mol  logS: -5.35866  SlogP: 4.14448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175345  Sterimol/B1: 2.45108  Sterimol/B2: 2.825  Sterimol/B3: 5.91423
  Sterimol/B4: 7.45615  Sterimol/L: 15.9432 
 
 Surface and Volume Properties
  Accessible surface: 594.871  Positive charged surface: 312.713  Negative charged surface: 276.749  Volume: 321.625
  Hydrophobic surface: 284.86  Hydrophilic surface: 310.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01878575
IBS-ZINC04075023