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


ASINEX-ZINC00859517

 MMsINC code: MMs00196604
Type: Neutral
Formula: C18H18O7S2
SMILES:   S(=O)(=O)(CC(=O)C)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)C)cc2)cc1
InChI:   InChI=1/C18H18O7S2/c1-13(19)11-26(21,22)17-7-3-15(4-8-17)25-16-5-9-18(10-6-16)27(23,24)12-14(2)20/h3-10H,11-12H2,1-2H3

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)=62.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.467 g/mol  logS: -4.12639  SlogP: 2.2043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037136  Sterimol/B1: 2.40288  Sterimol/B2: 3.13205  Sterimol/B3: 4.6974
  Sterimol/B4: 6.88795  Sterimol/L: 21.436 
 
 Surface and Volume Properties
  Accessible surface: 660.914  Positive charged surface: 335.937  Negative charged surface: 324.977  Volume: 346
  Hydrophobic surface: 478.296  Hydrophilic surface: 182.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.