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ENAMINE-ZINC03228172

 MMsINC code: MMs01317477
Type: Neutral
Formula: C25H24F3N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(NC(=O)C)cc1)c1cc(ccc1)C(F)(F)F)c1cc
(ccc1C)C
InChI:   InChI=1/C25H24F3N3O4S/c1-16-7-8-17(2)23(13-16)36(34,35)31(22-6-4-5-19(14-22)25(26,27)28)15-24(33)30-21-11-9-20(10-12-21)29-18(3)32/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.544 g/mol  logS: -7.01912  SlogP: 5.42614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115809  Sterimol/B1: 2.3287  Sterimol/B2: 5.07746  Sterimol/B3: 7.2153
  Sterimol/B4: 7.38026  Sterimol/L: 20.0424 
 
 Surface and Volume Properties
  Accessible surface: 780.457  Positive charged surface: 387.436  Negative charged surface: 393.021  Volume: 448.125
  Hydrophobic surface: 553.034  Hydrophilic surface: 227.423
 
 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: 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.