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


ASINEX-ZINC03129992

 MMsINC code: MMs00286501
Type: Neutral
Formula: C18H16N2O5S2
SMILES:   S(=O)(=O)(CCC#N)c1ccc(Oc2ccc(S(=O)(=O)CCC#N)cc2)cc1
InChI:   InChI=1/C18H16N2O5S2/c19-11-1-13-26(21,22)17-7-3-15(4-8-17)25-16-5-9-18(10-6-16)27(23,24)14-2-12-20/h3-10H,1-2,13-14H2

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)=55.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.467 g/mol  logS: -3.96755  SlogP: 2.85367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424433  Sterimol/B1: 3.71687  Sterimol/B2: 4.08115  Sterimol/B3: 4.2262
  Sterimol/B4: 5.41452  Sterimol/L: 21.4482 
 
 Surface and Volume Properties
  Accessible surface: 659.848  Positive charged surface: 331.799  Negative charged surface: 328.049  Volume: 345.875
  Hydrophobic surface: 381.207  Hydrophilic surface: 278.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.