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


PUBCHEM-ZINC03612571

 MMsINC code: MMs03022095
Type: Neutral
Formula: C7H4O3S5
SMILES:   S1SC(=S)C=C1c1sc(S(O)(=O)=O)cc1
InChI:   InChI=1/C7H4O3S5/c8-15(9,10)7-2-1-4(12-7)5-3-6(11)14-13-5/h1-3H,(H,8,9,10)

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)=27.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.436 g/mol  logS: -5.98292  SlogP: 2.4924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232627  Sterimol/B1: 2.49063  Sterimol/B2: 2.74133  Sterimol/B3: 2.89215
  Sterimol/B4: 6.1012  Sterimol/L: 13.6556 
 
 Surface and Volume Properties
  Accessible surface: 428.88  Positive charged surface: 86.2162  Negative charged surface: 342.664  Volume: 204.25
  Hydrophobic surface: 223.263  Hydrophilic surface: 205.617
 
 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


MMs03022096
PUBCHEM-ZINC03612571