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


NCID-ZINC05742192

 MMsINC code: MMs02493274
Type: Neutral
Formula: C23H22N6O4S
SMILES:   S(=O)(=O)(NC(N)=N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)NCCO)c
c1
InChI:   InChI=1/C23H22N6O4S/c24-23(25)29-34(32,33)15-10-8-14(9-11-15)27-20-16-4-1-2-7-19(16)28-21-17(20)5-3-6-18(21)22(31)26-12-13-30/h1-11,30H,12-13H2,(H,26,31)(H,27,28)(H4,24,25,29)

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)=65.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.533 g/mol  logS: -5.95716  SlogP: 2.02547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716241  Sterimol/B1: 2.5411  Sterimol/B2: 4.1086  Sterimol/B3: 4.59153
  Sterimol/B4: 11.0605  Sterimol/L: 18.6985 
 
 Surface and Volume Properties
  Accessible surface: 731.506  Positive charged surface: 441.449  Negative charged surface: 284.48  Volume: 417.5
  Hydrophobic surface: 422.444  Hydrophilic surface: 309.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.