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


IBS-ZINC02355998

 MMsINC code: MMs01841835
Type: Neutral
Formula: C22H22N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1C)-c1ccn
cc1
InChI:   InChI=1/C22H22N8O3S2/c1-14-12-19(25-15(2)24-14)29-35(32,33)18-6-4-17(5-7-18)26-20(31)13-34-22-28-27-21(30(22)3)16-8-10-23-11-9-16/h4-12H,13H2,1-3H3,(H,26,31)(H,24,25,29)

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)=64.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.603 g/mol  logS: -6.10612  SlogP: 3.17474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338054  Sterimol/B1: 2.18093  Sterimol/B2: 2.36476  Sterimol/B3: 6.50521
  Sterimol/B4: 8.02856  Sterimol/L: 23.8994 
 
 Surface and Volume Properties
  Accessible surface: 791.583  Positive charged surface: 486.105  Negative charged surface: 305.478  Volume: 443
  Hydrophobic surface: 546.456  Hydrophilic surface: 245.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.