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


PUBCHEM-ZINC05940197

 MMsINC code: MMs03453847
Type: Neutral
Formula: C16H11N3S2
SMILES:   s1c2c(nc1Sc1c3ncccc3c(N)cc1)cccc2
InChI:   InChI=1/C16H11N3S2/c17-11-7-8-14(15-10(11)4-3-9-18-15)21-16-19-12-5-1-2-6-13(12)20-16/h1-9H,17H2

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)=81.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.417 g/mol  logS: -5.82641  SlogP: 4.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122977  Sterimol/B1: 3.85308  Sterimol/B2: 4.80887  Sterimol/B3: 4.85503
  Sterimol/B4: 4.98506  Sterimol/L: 14.7255 
 
 Surface and Volume Properties
  Accessible surface: 500.08  Positive charged surface: 273.527  Negative charged surface: 223.458  Volume: 275.875
  Hydrophobic surface: 414.034  Hydrophilic surface: 86.046
 
 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.