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


ASINEX-ZINC04866023

 MMsINC code: MMs00389604
Type: Neutral
Formula: C11H9N3O6S
SMILES:   S(O)(=O)(=O)c1ccc(N\N=C\c2oc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C11H9N3O6S/c15-14(16)11-6-3-9(20-11)7-12-13-8-1-4-10(5-2-8)21(17,18)19/h1-7,13H,(H,17,18,19)/b12-7+

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)=83.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.274 g/mol  logS: -3.91004  SlogP: 1.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891049  Sterimol/B1: 2.5614  Sterimol/B2: 2.57436  Sterimol/B3: 3.03698
  Sterimol/B4: 6.98883  Sterimol/L: 16.3431 
 
 Surface and Volume Properties
  Accessible surface: 516.823  Positive charged surface: 220.777  Negative charged surface: 296.046  Volume: 241.75
  Hydrophobic surface: 241.087  Hydrophilic surface: 275.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00389605
ASINEX-ZINC04866023