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


NCID-ZINC04523136

 MMsINC code: MMs02389621
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2cc(OC)c(N)cc2)ccc1
InChI:   InChI=1/C13H13N3O4S/c1-20-13-8-10(5-6-12(13)14)16-15-9-3-2-4-11(7-9)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)/b16-15+

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)=67.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -3.09901  SlogP: 2.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010303  Sterimol/B1: 2.5798  Sterimol/B2: 2.72205  Sterimol/B3: 2.87964
  Sterimol/B4: 6.92728  Sterimol/L: 16.0826 
 
 Surface and Volume Properties
  Accessible surface: 530.321  Positive charged surface: 299.46  Negative charged surface: 230.86  Volume: 260.625
  Hydrophobic surface: 347.807  Hydrophilic surface: 182.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02389622
NCID-ZINC04523136