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


ASINEX-ZINC01329644

 MMsINC code: MMs00236756
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1oc(nn1)-c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C19H20N4O4S2/c1-3-29(25,26)23-16-10-6-14(7-11-16)18-21-22-19(27-18)28-12-17(24)20-15-8-4-13(2)5-9-15/h4-11,23H,3,12H2,1-2H3,(H,20,24)

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)=75.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -7.61059  SlogP: 3.53742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167784  Sterimol/B1: 2.21582  Sterimol/B2: 2.51175  Sterimol/B3: 4.65707
  Sterimol/B4: 6.48201  Sterimol/L: 24.1694 
 
 Surface and Volume Properties
  Accessible surface: 723.168  Positive charged surface: 394.269  Negative charged surface: 328.899  Volume: 379.125
  Hydrophobic surface: 465.914  Hydrophilic surface: 257.254
 
 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: no related molecules available.