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


PUBCHEM-ZINC02812658

 MMsINC code: MMs02931695
Type: Neutral
Formula: C18H13IO5S
SMILES:   Ic1cc(cc(OC)c1OS(=O)(=O)c1cc2c(cc1)cccc2)C=O
InChI:   InChI=1/C18H13IO5S/c1-23-17-9-12(11-20)8-16(19)18(17)24-25(21,22)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,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)=146.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.267 g/mol  logS: -6.4081  SlogP: 4.0332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804804  Sterimol/B1: 2.45093  Sterimol/B2: 4.50138  Sterimol/B3: 5.37036
  Sterimol/B4: 7.06022  Sterimol/L: 14.6279 
 
 Surface and Volume Properties
  Accessible surface: 548.814  Positive charged surface: 284.414  Negative charged surface: 259.152  Volume: 321.5
  Hydrophobic surface: 416.192  Hydrophilic surface: 132.622
 
 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.