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


PUBCHEM-ZINC06615280

 MMsINC code: MMs03820484
Type: Neutral
Formula: C13H9N3O2S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C#N)c1ccc(N)cc1
InChI:   InChI=1/C13H9N3O2S/c14-8-9-1-6-13(12(7-9)16(17)18)19-11-4-2-10(15)3-5-11/h1-7H,15H2

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)=83.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.3 g/mol  logS: -5.09218  SlogP: 3.19988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860437  Sterimol/B1: 2.43409  Sterimol/B2: 4.87527  Sterimol/B3: 4.95636
  Sterimol/B4: 5.39533  Sterimol/L: 13.8023 
 
 Surface and Volume Properties
  Accessible surface: 472.789  Positive charged surface: 222.832  Negative charged surface: 249.957  Volume: 237.5
  Hydrophobic surface: 235.468  Hydrophilic surface: 237.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.