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


ASINEX-ZINC00792991

 MMsINC code: MMs00165567
Type: Neutral
Formula: C16H16N2O6S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H16N2O6S2/c19-15(17-12-3-1-2-11(8-12)16(20)21)14-9-13(10-25-14)26(22,23)18-4-6-24-7-5-18/h1-3,8-10H,4-7H2,(H,17,19)(H,20,21)

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)=73.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -3.33598  SlogP: 1.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503814  Sterimol/B1: 2.12727  Sterimol/B2: 3.41167  Sterimol/B3: 5.54995
  Sterimol/B4: 5.74972  Sterimol/L: 17.9388 
 
 Surface and Volume Properties
  Accessible surface: 609.151  Positive charged surface: 342.861  Negative charged surface: 266.291  Volume: 326.125
  Hydrophobic surface: 404.778  Hydrophilic surface: 204.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00165568
ASINEX-ZINC00792991