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


PUBCHEM-ZINC06442694

 MMsINC code: MMs03732704
Type: Neutral
Formula: C5H5NO4S2
SMILES:   S1SC(=O)N(C(C(O)=O)C)C1=O
InChI:   InChI=1/C5H5NO4S2/c1-2(3(7)8)6-4(9)11-12-5(6)10/h2H,1H3,(H,7,8)/t2-/m1/s1

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)=3.88221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.23 g/mol  logS: -2.72392  SlogP: 1.3965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.355997  Sterimol/B1: 2.36427  Sterimol/B2: 2.99342  Sterimol/B3: 4.49832
  Sterimol/B4: 5.05581  Sterimol/L: 10.0698 
 
 Surface and Volume Properties
  Accessible surface: 332.306  Positive charged surface: 115.06  Negative charged surface: 217.246  Volume: 147.5
  Hydrophobic surface: 159.855  Hydrophilic surface: 172.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03732705
PUBCHEM-ZINC06442694