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


ENAMINE-ZINC03207919

 MMsINC code: MMs01306622
Type: Neutral
Formula: C20H17FN2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1ccc(F)cc1
InChI:   InChI=1/C20H17FN2O5S/c21-16-5-1-14(2-6-16)13-18-20(24)28-19(22-18)15-3-7-17(8-4-15)29(25,26)23-9-11-27-12-10-23/h1-8,13H,9-12H2/b18-13+

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)=105.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.429 g/mol  logS: -5.55703  SlogP: 2.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328133  Sterimol/B1: 3.36525  Sterimol/B2: 3.79805  Sterimol/B3: 4.09486
  Sterimol/B4: 4.62707  Sterimol/L: 20.3909 
 
 Surface and Volume Properties
  Accessible surface: 640.528  Positive charged surface: 370.393  Negative charged surface: 270.135  Volume: 357.5
  Hydrophobic surface: 508.374  Hydrophilic surface: 132.154
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.