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


NCID-ZINC01764974

 MMsINC code: MMs02369285
Type: Neutral
Formula: C8H10O6S2
SMILES:   S(O)(=O)(=O)Cc1ccc(cc1)CS(O)(=O)=O
InChI:   InChI=1/C8H10O6S2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4H,5-6H2,(H,9,10,11)(H,12,13,14)

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)=29.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.294 g/mol  logS: -1.3731  SlogP: -0.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699872  Sterimol/B1: 2.41989  Sterimol/B2: 2.7997  Sterimol/B3: 3.24498
  Sterimol/B4: 4.81582  Sterimol/L: 14.5511 
 
 Surface and Volume Properties
  Accessible surface: 426.036  Positive charged surface: 206.072  Negative charged surface: 219.964  Volume: 198.625
  Hydrophobic surface: 190.649  Hydrophilic surface: 235.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02369286
NCID-ZINC01764974