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ENAMINE-ZINC03300444

 MMsINC code: MMs01358259
Type: Neutral
Formula: C21H17F3N2O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(OCC(=O)NCc1occc1)=
O
InChI:   InChI=1/C21H17F3N2O6S/c22-21(23,24)15-5-2-6-16(11-15)26-33(29,30)18-8-1-4-14(10-18)20(28)32-13-19(27)25-12-17-7-3-9-31-17/h1-11,26H,12-13H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.435 g/mol  logS: -6.17704  SlogP: 4.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490194  Sterimol/B1: 2.5277  Sterimol/B2: 3.87584  Sterimol/B3: 5.9658
  Sterimol/B4: 6.91581  Sterimol/L: 21.2771 
 
 Surface and Volume Properties
  Accessible surface: 733.895  Positive charged surface: 331.012  Negative charged surface: 402.883  Volume: 391.25
  Hydrophobic surface: 442.906  Hydrophilic surface: 290.989
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.