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


PUBCHEM-ZINC05248324

 MMsINC code: MMs03227787
Type: Neutral
Formula: C13H14N2O5S3
SMILES:   S(=O)(=O)(NS(OC)=NS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H14N2O5S3/c1-20-21(14-22(16,17)12-8-4-2-5-9-12)15-23(18,19)13-10-6-3-7-11-13/h2-11H,1H3,(H,14,15)

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)=45.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.462 g/mol  logS: -4.78475  SlogP: 1.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191238  Sterimol/B1: 2.4762  Sterimol/B2: 3.80645  Sterimol/B3: 4.05719
  Sterimol/B4: 10.4206  Sterimol/L: 13.0681 
 
 Surface and Volume Properties
  Accessible surface: 566.285  Positive charged surface: 301.238  Negative charged surface: 265.047  Volume: 297.625
  Hydrophobic surface: 430.715  Hydrophilic surface: 135.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 1
  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.