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ENAMINE-ZINC03343214

 MMsINC code: MMs01384442
Type: Neutral
Formula: C22H24F3NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCc1cc(ccc1OC)C(=O)C)=O)c1cc(ccc1)C(F)(
F)F
InChI:   InChI=1/C22H24F3NO6S/c1-13(2)20(26-33(29,30)18-7-5-6-17(11-18)22(23,24)25)21(28)32-12-16-10-15(14(3)27)8-9-19(16)31-4/h5-11,13,20,26H,12H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.495 g/mol  logS: -5.54888  SlogP: 4.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580416  Sterimol/B1: 3.49145  Sterimol/B2: 5.45689  Sterimol/B3: 5.56425
  Sterimol/B4: 5.93794  Sterimol/L: 17.0528 
 
 Surface and Volume Properties
  Accessible surface: 704.504  Positive charged surface: 365.545  Negative charged surface: 338.959  Volume: 411.875
  Hydrophobic surface: 441.176  Hydrophilic surface: 263.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.