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


PUBCHEM-ZINC02013569

 MMsINC code: MMs02850628
Type: Neutral
Formula: C8H10O3S
SMILES:   S(O)(=O)(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C8H10O3S/c1-6-3-7(2)5-8(4-6)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)=17.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.38279  SlogP: 0.98444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713106  Sterimol/B1: 2.24482  Sterimol/B2: 2.76216  Sterimol/B3: 2.81373
  Sterimol/B4: 7.24993  Sterimol/L: 9.9154 
 
 Surface and Volume Properties
  Accessible surface: 368.475  Positive charged surface: 182.745  Negative charged surface: 185.73  Volume: 165.25
  Hydrophobic surface: 246.094  Hydrophilic surface: 122.381
 
 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


MMs02850629
PUBCHEM-ZINC02013569