logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03430620

 MMsINC code: MMs01437313
Type: Neutral
Formula: C22H20FNO6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCCCC(=O)c1ccc(F)cc1)=O
InChI:   InChI=1/C22H20FNO6S/c23-18-9-5-16(6-10-18)21(25)4-2-14-30-22(26)17-7-11-20(12-8-17)31(27,28)24-15-19-3-1-13-29-19/h1,3,5-13,24H,2,4,14-15H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.467 g/mol  logS: -5.60198  SlogP: 3.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343868  Sterimol/B1: 2.12852  Sterimol/B2: 2.38793  Sterimol/B3: 5.95436
  Sterimol/B4: 7.66577  Sterimol/L: 23.8251 
 
 Surface and Volume Properties
  Accessible surface: 742.064  Positive charged surface: 376.478  Negative charged surface: 365.586  Volume: 390.375
  Hydrophobic surface: 573.426  Hydrophilic surface: 168.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.