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


ACROSORGANICS-ZINC00394995

 MMsINC code: MMs00007452
Type: Neutral
Formula: C8H10O2S
SMILES:   S(=O)(=O)(CC)c1ccccc1
InChI:   InChI=1/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

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)=24.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -1.85278  SlogP: 1.4802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905513  Sterimol/B1: 2.42258  Sterimol/B2: 3.61771  Sterimol/B3: 3.6186
  Sterimol/B4: 3.75206  Sterimol/L: 11.3362 
 
 Surface and Volume Properties
  Accessible surface: 350.231  Positive charged surface: 182.547  Negative charged surface: 167.683  Volume: 161.125
  Hydrophobic surface: 270.507  Hydrophilic surface: 79.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.