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


ASINEX-ZINC04303410

 MMsINC code: MMs00323573
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   S(=O)(=O)(N(\C(=N/S(=O)(=O)c1ccccc1)\c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C20H18N2O4S2/c1-22(28(25,26)19-15-9-4-10-16-19)20(17-11-5-2-6-12-17)21-27(23,24)18-13-7-3-8-14-18/h2-16H,1H3/b21-20+

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)=82.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -5.61369  SlogP: 3.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189515  Sterimol/B1: 2.64363  Sterimol/B2: 3.0806  Sterimol/B3: 6.23037
  Sterimol/B4: 8.31236  Sterimol/L: 15.6208 
 
 Surface and Volume Properties
  Accessible surface: 611.574  Positive charged surface: 335.054  Negative charged surface: 276.52  Volume: 359.75
  Hydrophobic surface: 532.389  Hydrophilic surface: 79.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.