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ENAMINE-ZINC02653002

 MMsINC code: MMs01276707
Type: Neutral
Formula: C23H17F3N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)Nc1ccc(F)c(F)c1F)=O)\C=C\c1ccc
cc1
InChI:   InChI=1/C23H17F3N2O5S/c24-18-9-10-19(22(26)21(18)25)27-20(29)14-33-23(30)16-7-4-8-17(13-16)28-34(31,32)12-11-15-5-2-1-3-6-15/h1-13,28H,14H2,(H,27,29)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.458 g/mol  logS: -6.52643  SlogP: 4.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494236  Sterimol/B1: 2.54585  Sterimol/B2: 3.42253  Sterimol/B3: 4.68265
  Sterimol/B4: 9.30075  Sterimol/L: 20.8794 
 
 Surface and Volume Properties
  Accessible surface: 753.222  Positive charged surface: 357.25  Negative charged surface: 395.972  Volume: 404.875
  Hydrophobic surface: 587.995  Hydrophilic surface: 165.227
 
 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.