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


PUBCHEM-ZINC05161797

MMsINC code: MMs03217262

Type: Neutral
Formula: C12H11N3O3S
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2ccc(N)cc2)ccc1
InChI:   InChI=1/C12H11N3O3S/c13-9-4-6-10(7-5-9)14-15-11-2-1-3-12(8-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)/b15-14+

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)=49.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -3.04863  SlogP: 2.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00900364  Sterimol/B1: 2.53759  Sterimol/B2: 2.66312  Sterimol/B3: 2.95285
  Sterimol/B4: 6.42956  Sterimol/L: 16.1338 
 
 Surface and Volume Properties
  Accessible surface: 487.786  Positive charged surface: 241.739  Negative charged surface: 246.047  Volume: 235.75
  Hydrophobic surface: 307.674  Hydrophilic surface: 180.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03217263
PUBCHEM-ZINC05161797