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


IFLAB-ZINC04087528

 MMsINC code: MMs02015228
Type: Neutral
Formula: C17H15N3OS2
SMILES:   s1cccc1CC(=O)Nc1n(nc2c1CSC2)-c1ccccc1
InChI:   InChI=1/C17H15N3OS2/c21-16(9-13-7-4-8-23-13)18-17-14-10-22-11-15(14)19-20(17)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,21)

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)=117.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -4.92894  SlogP: 4.39457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798942  Sterimol/B1: 2.34218  Sterimol/B2: 3.3401  Sterimol/B3: 3.56145
  Sterimol/B4: 9.20974  Sterimol/L: 15.5295 
 
 Surface and Volume Properties
  Accessible surface: 572.981  Positive charged surface: 297.859  Negative charged surface: 275.122  Volume: 307.75
  Hydrophobic surface: 476.038  Hydrophilic surface: 96.943
 
 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.