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


CHEMBRIDGE-ZINC01176431

 MMsINC code: MMs00680616
Type: Neutral
Formula: C16H11N3OS3
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(SC#N)cc1)cccc2
InChI:   InChI=1/C16H11N3OS3/c17-10-22-12-7-5-11(6-8-12)18-15(20)9-21-16-19-13-3-1-2-4-14(13)23-16/h1-8H,9H2,(H,18,20)

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)=80.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.482 g/mol  logS: -7.14429  SlogP: 4.60028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085537  Sterimol/B1: 2.64919  Sterimol/B2: 2.93988  Sterimol/B3: 3.654
  Sterimol/B4: 4.28179  Sterimol/L: 20.9161 
 
 Surface and Volume Properties
  Accessible surface: 597.933  Positive charged surface: 265.659  Negative charged surface: 332.273  Volume: 311
  Hydrophobic surface: 404.246  Hydrophilic surface: 193.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.