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


PUBCHEM-ZINC05845704

 MMsINC code: MMs03413455
Type: Ionized
Formula: C14H8O6S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(cc3c(c2)c(S(=O)(=O)[O-])ccc3)ccc1
InChI:   InChI=1/C14H10O6S2/c15-21(16,17)13-5-1-3-9-7-10-4-2-6-14(22(18,19)20)12(10)8-11(9)13/h1-8H,(H,15,16,17)(H,18,19,20)/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)=83.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -5.38382  SlogP: 1.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243881  Sterimol/B1: 3.05231  Sterimol/B2: 3.05337  Sterimol/B3: 3.18121
  Sterimol/B4: 6.16769  Sterimol/L: 12.4084 
 
 Surface and Volume Properties
  Accessible surface: 472.804  Positive charged surface: 132.607  Negative charged surface: 319.034  Volume: 257.625
  Hydrophobic surface: 270.153  Hydrophilic surface: 202.651
 
 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:


MMs03413454
PUBCHEM-ZINC05845704