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ENAMINE-ZINC03448626

 MMsINC code: MMs01448983
Type: Neutral
Formula: C20H22F3N3O6S
SMILES:   S(=O)(=O)(NCC(OCC(=O)c1cc(n(CC(F)(F)F)c1C)C)=O)c1ccc(NC(=O)C
)cc1
InChI:   InChI=1/C20H22F3N3O6S/c1-12-8-17(13(2)26(12)11-20(21,22)23)18(28)10-32-19(29)9-24-33(30,31)16-6-4-15(5-7-16)25-14(3)27/h4-8,24H,9-11H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.471 g/mol  logS: -3.98673  SlogP: 3.01634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388043  Sterimol/B1: 2.47758  Sterimol/B2: 4.52226  Sterimol/B3: 5.63328
  Sterimol/B4: 6.42653  Sterimol/L: 22.327 
 
 Surface and Volume Properties
  Accessible surface: 750.936  Positive charged surface: 391.341  Negative charged surface: 359.595  Volume: 404
  Hydrophobic surface: 443.221  Hydrophilic surface: 307.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.