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ENAMINE-ZINC03557191

 MMsINC code: MMs01507068
Type: Neutral
Formula: C22H21F3N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1cc(ccc1)C(F)(F)F)c1cc2OCCOc2
cc1
InChI:   InChI=1/C22H21F3N2O5S/c23-22(24,25)17-3-1-2-16(14-17)4-7-21(28)26-8-10-27(11-9-26)33(29,30)18-5-6-19-20(15-18)32-13-12-31-19/h1-7,14-15H,8-13H2/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.479 g/mol  logS: -5.09373  SlogP: 3.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484079  Sterimol/B1: 3.24974  Sterimol/B2: 3.70513  Sterimol/B3: 4.88617
  Sterimol/B4: 7.36505  Sterimol/L: 20.9734 
 
 Surface and Volume Properties
  Accessible surface: 721.456  Positive charged surface: 389.8  Negative charged surface: 331.656  Volume: 400
  Hydrophobic surface: 510.078  Hydrophilic surface: 211.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.