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


PUBCHEM-ZINC02909889

 MMsINC code: MMs02957864
Type: Neutral
Formula: C22H23N3O6S2
SMILES:   s1cccc1\C=N\NC(=O)CN(S(=O)(=O)c1cc(OC)c(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H23N3O6S2/c1-29-17-8-6-16(7-9-17)25(15-22(26)24-23-14-18-5-4-12-32-18)33(27,28)19-10-11-20(30-2)21(13-19)31-3/h4-14H,15H2,1-3H3,(H,24,26)/b23-14+

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)=146.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.573 g/mol  logS: -5.25982  SlogP: 3.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559483  Sterimol/B1: 2.46153  Sterimol/B2: 3.91564  Sterimol/B3: 4.47494
  Sterimol/B4: 13.1051  Sterimol/L: 19.967 
 
 Surface and Volume Properties
  Accessible surface: 769.606  Positive charged surface: 497.394  Negative charged surface: 272.213  Volume: 432.625
  Hydrophobic surface: 624.744  Hydrophilic surface: 144.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.