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ENAMINE-ZINC03215513

 MMsINC code: MMs01309621
Type: Neutral
Formula: C25H18F6N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)Nc1cc(cc(c1)C(F)(
F)F)C(F)(F)F)=O
InChI:   InChI=1/C25H18F6N2O5S/c26-24(27,28)17-11-18(25(29,30)31)13-19(12-17)32-22(34)14-38-23(35)16-5-3-6-20(10-16)39(36,37)33-9-8-15-4-1-2-7-21(15)33/h1-7,10-13H,8-9,14H2,(H,32,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.482 g/mol  logS: -7.79743  SlogP: 5.89407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409544  Sterimol/B1: 2.54441  Sterimol/B2: 3.93543  Sterimol/B3: 4.66233
  Sterimol/B4: 8.99751  Sterimol/L: 20.8225 
 
 Surface and Volume Properties
  Accessible surface: 796.24  Positive charged surface: 335.266  Negative charged surface: 460.974  Volume: 444
  Hydrophobic surface: 454.603  Hydrophilic surface: 341.637
 
 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.