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PUBCHEM-ZINC02639217

 MMsINC code: MMs02908094
Type: Neutral
Formula: C28H25F3N2O5S
SMILES:   S(=O)(=O)(NCCC(OCC(=O)c1c2c(n(CC)c1-c1ccccc1)cccc2)=O)c1cc(c
cc1)C(F)(F)F
InChI:   InChI=1/C28H25F3N2O5S/c1-2-33-23-14-7-6-13-22(23)26(27(33)19-9-4-3-5-10-19)24(34)18-38-25(35)15-16-32-39(36,37)21-12-8-11-20(17-21)28(29,30)31/h3-14,17,32H,2,15-16,18H2,1H3

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Potential Energy
Epot(MMFF94)=99.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.577 g/mol  logS: -7.57505  SlogP: 6.0194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333427  Sterimol/B1: 3.44938  Sterimol/B2: 4.982  Sterimol/B3: 5.97077
  Sterimol/B4: 7.53894  Sterimol/L: 20.6325 
 
 Surface and Volume Properties
  Accessible surface: 829.591  Positive charged surface: 404.424  Negative charged surface: 420.204  Volume: 480.875
  Hydrophobic surface: 568.026  Hydrophilic surface: 261.565
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.