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


ASINEX-ZINC00266945

 MMsINC code: MMs00103328
Type: Neutral
Formula: C10H12O5S
SMILES:   S(=O)(=O)(CCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C10H12O5S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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)=27.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.267 g/mol  logS: -1.45371  SlogP: 0.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778554  Sterimol/B1: 2.37614  Sterimol/B2: 3.05868  Sterimol/B3: 4.604
  Sterimol/B4: 4.82241  Sterimol/L: 15.1948 
 
 Surface and Volume Properties
  Accessible surface: 442.896  Positive charged surface: 258.917  Negative charged surface: 183.979  Volume: 208.375
  Hydrophobic surface: 276.765  Hydrophilic surface: 166.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00103329
ASINEX-ZINC00266945