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ENAMINE-ZINC03538316

 MMsINC code: MMs01497350
Type: Neutral
Formula: C22H22F2N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1ccc(OC(F)F)cc1)c1cc2OCCOc2cc
1
InChI:   InChI=1/C22H22F2N2O6S/c23-22(24)32-17-4-1-16(2-5-17)3-8-21(27)25-9-11-26(12-10-25)33(28,29)18-6-7-19-20(15-18)31-14-13-30-19/h1-8,15,22H,9-14H2/b8-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.488 g/mol  logS: -4.17143  SlogP: 3.0254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483527  Sterimol/B1: 2.18704  Sterimol/B2: 4.9099  Sterimol/B3: 6.12925
  Sterimol/B4: 6.65729  Sterimol/L: 19.8878 
 
 Surface and Volume Properties
  Accessible surface: 728.183  Positive charged surface: 432.987  Negative charged surface: 295.197  Volume: 404
  Hydrophobic surface: 531.836  Hydrophilic surface: 196.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.