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


ENAMINE-ZINC02636389

 MMsINC code: MMs01265895
Type: Neutral
Formula: C20H25FN2O5S
SMILES:   S(=O)(=O)(Nc1cc(OCC)c(N2CCOCC2)cc1OCC)c1ccccc1F
InChI:   InChI=1/C20H25FN2O5S/c1-3-27-18-14-17(23-9-11-26-12-10-23)19(28-4-2)13-16(18)22-29(24,25)20-8-6-5-7-15(20)21/h5-8,13-14,22H,3-4,9-12H2,1-2H3

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)=140.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.493 g/mol  logS: -4.31577  SlogP: 3.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208813  Sterimol/B1: 2.55425  Sterimol/B2: 4.27032  Sterimol/B3: 4.7146
  Sterimol/B4: 10.1778  Sterimol/L: 14.8271 
 
 Surface and Volume Properties
  Accessible surface: 659.311  Positive charged surface: 471.516  Negative charged surface: 187.795  Volume: 378.75
  Hydrophobic surface: 508.004  Hydrophilic surface: 151.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.