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


SPECS-ZINC04671340

 MMsINC code: MMs03943511
Type: Neutral
Formula: C8H10O3S2
SMILES:   S(C)c1ccc(cc1S(O)(=O)=O)C
InChI:   InChI=1/C8H10O3S2/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-5H,1-2H3,(H,9,10,11)

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)=29.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.297 g/mol  logS: -2.93027  SlogP: 1.39792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519847  Sterimol/B1: 2.44046  Sterimol/B2: 2.9471  Sterimol/B3: 3.35695
  Sterimol/B4: 7.02529  Sterimol/L: 11.3386 
 
 Surface and Volume Properties
  Accessible surface: 383.616  Positive charged surface: 183.061  Negative charged surface: 200.555  Volume: 179.75
  Hydrophobic surface: 246.038  Hydrophilic surface: 137.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03943512
SPECS-ZINC04671340