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


ENAMINE-ZINC05980429

 MMsINC code: MMs01649448
Type: Neutral
Formula: C13H16N2O5S
SMILES:   S(=O)(=O)(NCCC(OCC#N)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C13H16N2O5S/c1-2-19-11-3-5-12(6-4-11)21(17,18)15-9-7-13(16)20-10-8-14/h3-6,15H,2,7,9-10H2,1H3

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)=17.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -2.26791  SlogP: 0.820484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538401  Sterimol/B1: 2.33945  Sterimol/B2: 3.16702  Sterimol/B3: 4.19504
  Sterimol/B4: 8.40492  Sterimol/L: 18.1802 
 
 Surface and Volume Properties
  Accessible surface: 571.126  Positive charged surface: 341.416  Negative charged surface: 229.709  Volume: 277
  Hydrophobic surface: 320.088  Hydrophilic surface: 251.038
 
 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.