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


PUBCHEM-ZINC02741900

 MMsINC code: MMs02914656
Type: Neutral
Formula: C12H10N2O6S2
SMILES:   s1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C(OC)=O
InChI:   InChI=1/C12H10N2O6S2/c1-20-12(15)11-10(6-7-21-11)13-22(18,19)9-4-2-8(3-5-9)14(16)17/h2-7,13H,1H3

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)=54.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.352 g/mol  logS: -4.02535  SlogP: 2.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250348  Sterimol/B1: 2.27816  Sterimol/B2: 3.87648  Sterimol/B3: 5.5606
  Sterimol/B4: 7.45501  Sterimol/L: 12.9379 
 
 Surface and Volume Properties
  Accessible surface: 507.237  Positive charged surface: 224.732  Negative charged surface: 282.505  Volume: 263.75
  Hydrophobic surface: 320.465  Hydrophilic surface: 186.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.