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


PUBCHEM-ZINC05159752

 MMsINC code: MMs03215535
Type: Neutral
Formula: C10H12O4S
SMILES:   S(O)(=O)(=O)C(CC(=O)C)c1ccccc1
InChI:   InChI=1/C10H12O4S/c1-8(11)7-10(15(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13,14)/t10-/m1/s1

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)=43.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.59962  SlogP: 1.1244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188578  Sterimol/B1: 2.53994  Sterimol/B2: 3.06929  Sterimol/B3: 4.27733
  Sterimol/B4: 5.6772  Sterimol/L: 12.4681 
 
 Surface and Volume Properties
  Accessible surface: 404.249  Positive charged surface: 220.41  Negative charged surface: 183.839  Volume: 196.125
  Hydrophobic surface: 284.27  Hydrophilic surface: 119.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03215536
PUBCHEM-ZINC05159752