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


NCID-ZINC04758528

 MMsINC code: MMs02400796
Type: Ionized
Formula: C7H4O5S-2
SMILES:   S(=O)([O-])c1cc(C(=O)[O-])c(O)cc1
InChI:   InChI=1/C7H6O5S/c8-6-2-1-4(13(11)12)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12)/p-2

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)=13.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.17 g/mol  logS: -1.52385  SlogP: -1.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401794  Sterimol/B1: 3.08502  Sterimol/B2: 3.08543  Sterimol/B3: 3.21075
  Sterimol/B4: 5.36824  Sterimol/L: 10.5031 
 
 Surface and Volume Properties
  Accessible surface: 336.197  Positive charged surface: 129.922  Negative charged surface: 206.275  Volume: 149.125
  Hydrophobic surface: 149.17  Hydrophilic surface: 187.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02400795
NCID-ZINC04758528