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


PUBCHEM-ZINC02019920

 MMsINC code: MMs02855491
Type: Ionized
Formula: C7H7O6S3-3
SMILES:   S(CC(=O)[O-])C(SCC(=O)[O-])SCC(=O)[O-]
InChI:   InChI=1/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3

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)=64.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.325 g/mol  logS: -2.77154  SlogP: -3.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888203  Sterimol/B1: 2.71282  Sterimol/B2: 3.69281  Sterimol/B3: 3.92822
  Sterimol/B4: 8.13529  Sterimol/L: 12.5394 
 
 Surface and Volume Properties
  Accessible surface: 460.988  Positive charged surface: 144.121  Negative charged surface: 316.867  Volume: 213
  Hydrophobic surface: 102.306  Hydrophilic surface: 358.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:  
   
Parent related molecule:


MMs02855490
PUBCHEM-ZINC02019920