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ENAMINE-ZINC01143966

 MMsINC code: MMs01238561
Type: Neutral
Formula: C25H24F3N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(ccc1)C(F)(F
)F)C
InChI:   InChI=1/C25H24F3N3O4S/c1-36(34,35)31(20-11-7-10-19(16-20)25(26,27)28)17-23(32)30-22-13-6-5-12-21(22)24(33)29-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,29,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.544 g/mol  logS: -6.32692  SlogP: 4.39407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13095  Sterimol/B1: 2.15999  Sterimol/B2: 5.0609  Sterimol/B3: 6.94756
  Sterimol/B4: 8.68941  Sterimol/L: 18.853 
 
 Surface and Volume Properties
  Accessible surface: 796.385  Positive charged surface: 390.806  Negative charged surface: 405.579  Volume: 444.375
  Hydrophobic surface: 582.718  Hydrophilic surface: 213.667
 
 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.