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


PUBCHEM-ZINC02013570

 MMsINC code: MMs02850630
Type: Neutral
Formula: C8H10O3S
SMILES:   S(O)(=O)(=O)c1c(cccc1C)C
InChI:   InChI=1/C8H10O3S/c1-6-4-3-5-7(2)8(6)12(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)=44.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.75589  SlogP: 0.98444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793595  Sterimol/B1: 2.5061  Sterimol/B2: 2.87789  Sterimol/B3: 3.28649
  Sterimol/B4: 6.21663  Sterimol/L: 8.83021 
 
 Surface and Volume Properties
  Accessible surface: 346.007  Positive charged surface: 175.457  Negative charged surface: 170.55  Volume: 161.375
  Hydrophobic surface: 247.429  Hydrophilic surface: 98.578
 
 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


MMs02850631
PUBCHEM-ZINC02013570