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


NCID-ZINC05924981

 MMsINC code: MMs02511974
Type: Neutral
Formula: C26H14N8S3
SMILES:   s1nc2c(n1)c(ccc2-c1[nH]c(cc1)-c1c2nsnc2ccc1)-c1[nH]c(cc1)-c1
c2nsnc2ccc1
InChI:   InChI=1/C26H14N8S3/c1-3-13(23-21(5-1)29-35-31-23)17-9-11-19(27-17)15-7-8-16(26-25(15)33-37-34-26)20-12-10-18(28-20)14-4-2-6-22-24(14)32-36-30-22/h1-12,27-28H

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)=156.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.652 g/mol  logS: -9.38129  SlogP: 7.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524419  Sterimol/B1: 2.3999  Sterimol/B2: 2.90723  Sterimol/B3: 6.72513
  Sterimol/B4: 8.09643  Sterimol/L: 22.5319 
 
 Surface and Volume Properties
  Accessible surface: 775.843  Positive charged surface: 480.299  Negative charged surface: 295.544  Volume: 450.125
  Hydrophobic surface: 420.24  Hydrophilic surface: 355.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.