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


PUBCHEM-ZINC02865804

 MMsINC code: MMs02946296
Type: Neutral
Formula: C26H23N9O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1-c1ccccc
1)-c1nccnc1
InChI:   InChI=1/C26H23N9O3S2/c1-17-14-23(30-18(2)29-17)34-40(37,38)21-10-8-19(9-11-21)31-24(36)16-39-26-33-32-25(22-15-27-12-13-28-22)35(26)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,31,36)(H,29,30,34)

Download   format file 
Drug Similarity  |  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)=120.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.662 g/mol  logS: -6.64064  SlogP: 3.66274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370424  Sterimol/B1: 2.23028  Sterimol/B2: 3.81287  Sterimol/B3: 6.54467
  Sterimol/B4: 7.49752  Sterimol/L: 24.5008 
 
 Surface and Volume Properties
  Accessible surface: 861.543  Positive charged surface: 525.662  Negative charged surface: 335.881  Volume: 501.125
  Hydrophobic surface: 617.568  Hydrophilic surface: 243.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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.