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


PUBCHEM-ZINC00474141

 MMsINC code: MMs02688159
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C(OC)=O)C(OC)=O)CC
InChI:   InChI=1/C12H15NO6S/c1-4-20(16,17)13-10-7-8(11(14)18-2)5-6-9(10)12(15)19-3/h5-7,13H,4H2,1-3H3

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)=52.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -2.31353  SlogP: 1.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921565  Sterimol/B1: 2.11461  Sterimol/B2: 2.56376  Sterimol/B3: 4.47557
  Sterimol/B4: 9.49415  Sterimol/L: 13.8573 
 
 Surface and Volume Properties
  Accessible surface: 519.175  Positive charged surface: 349.426  Negative charged surface: 169.749  Volume: 254.75
  Hydrophobic surface: 356.172  Hydrophilic surface: 163.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.