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


PUBCHEM-ZINC02012853

 MMsINC code: MMs02850249
Type: Neutral
Formula: C10H14O3S
SMILES:   S(O)(=O)(=O)c1ccccc1CCCC
InChI:   InChI=1/C10H14O3S/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13/h4-5,7-8H,2-3,6H2,1H3,(H,11,12,13)

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)=25.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -3.14108  SlogP: 1.71017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107912  Sterimol/B1: 2.13489  Sterimol/B2: 4.09697  Sterimol/B3: 4.41937
  Sterimol/B4: 5.43634  Sterimol/L: 12.3333 
 
 Surface and Volume Properties
  Accessible surface: 408.829  Positive charged surface: 230.981  Negative charged surface: 177.847  Volume: 198
  Hydrophobic surface: 284.94  Hydrophilic surface: 123.889
 
 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


MMs02850250
PUBCHEM-ZINC02012853