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


ASINEX-ZINC00780112

 MMsINC code: MMs00160025
Type: Neutral
Formula: C19H18N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)\C=C\c2occc2)cc1
InChI:   InChI=1/C19H18N4O6S/c1-27-18-12-16(21-19(22-18)28-2)23-30(25,26)15-8-5-13(6-9-15)20-17(24)10-7-14-4-3-11-29-14/h3-12H,1-2H3,(H,20,24)(H,21,22,23)/b10-7+

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)=16.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.441 g/mol  logS: -5.50198  SlogP: 2.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611882  Sterimol/B1: 2.01776  Sterimol/B2: 2.22585  Sterimol/B3: 5.79496
  Sterimol/B4: 9.86976  Sterimol/L: 18.166 
 
 Surface and Volume Properties
  Accessible surface: 687.752  Positive charged surface: 413.949  Negative charged surface: 273.803  Volume: 371.5
  Hydrophobic surface: 506.75  Hydrophilic surface: 181.002
 
 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.