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


NCID-ZINC01588709

 MMsINC code: MMs02244157
Type: Neutral
Formula: C5H5NO4S2
SMILES:   s1c(ccc1S(=O)(=O)N)C(O)=O
InChI:   InChI=1/C5H5NO4S2/c6-12(9,10)4-2-1-3(11-4)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)

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)=-1.04042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.23 g/mol  logS: -1.69882  SlogP: 0.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670194  Sterimol/B1: 2.38825  Sterimol/B2: 2.8874  Sterimol/B3: 3.25143
  Sterimol/B4: 4.61406  Sterimol/L: 11.254 
 
 Surface and Volume Properties
  Accessible surface: 347.449  Positive charged surface: 142.217  Negative charged surface: 205.232  Volume: 147.875
  Hydrophobic surface: 110.942  Hydrophilic surface: 236.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02244158
NCID-ZINC01588709