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


ASINEX-ZINC04970978

 MMsINC code: MMs00418757
Type: Neutral
Formula: C17H13N3OS2
SMILES:   s1ccnc1NC(=O)c1n(c2c(scc2)c1)Cc1ccccc1
InChI:   InChI=1/C17H13N3OS2/c21-16(19-17-18-7-9-23-17)14-10-15-13(6-8-22-15)20(14)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19,21)

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)=98.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -4.55352  SlogP: 4.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798384  Sterimol/B1: 2.26898  Sterimol/B2: 2.39731  Sterimol/B3: 4.55093
  Sterimol/B4: 8.70019  Sterimol/L: 15.3955 
 
 Surface and Volume Properties
  Accessible surface: 531.077  Positive charged surface: 251.493  Negative charged surface: 279.585  Volume: 300.125
  Hydrophobic surface: 469.089  Hydrophilic surface: 61.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.