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


ASINEX-ZINC00341280

 MMsINC code: MMs00121100
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-3-1-6-12(7-9)22(20,21)14-10-4-2-5-11(8-10)15(18)19/h1-8,14H,(H,16,17)

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)=53.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -3.80635  SlogP: 2.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210996  Sterimol/B1: 2.50136  Sterimol/B2: 4.94572  Sterimol/B3: 5.01364
  Sterimol/B4: 5.84701  Sterimol/L: 13.3258 
 
 Surface and Volume Properties
  Accessible surface: 494.601  Positive charged surface: 208.993  Negative charged surface: 285.609  Volume: 254.625
  Hydrophobic surface: 239.668  Hydrophilic surface: 254.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00121101
ASINEX-ZINC00341280