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


ASINEX-ZINC06681474

 MMsINC code: MMs00444940
Type: Ionized
Formula: C8H9N2O5S2-
SMILES:   s1cc(S(=O)(=O)NC(C(=O)[O-])C)cc1C(=O)N
InChI:   InChI=1/C8H10N2O5S2/c1-4(8(12)13)10-17(14,15)5-2-6(7(9)11)16-3-5/h2-4,10H,1H3,(H2,9,11)(H,12,13)/p-1/t4-/m0/s1

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)=5.84913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.301 g/mol  logS: -1.86515  SlogP: -1.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141793  Sterimol/B1: 3.50499  Sterimol/B2: 3.6967  Sterimol/B3: 4.00942
  Sterimol/B4: 5.30174  Sterimol/L: 12.8626 
 
 Surface and Volume Properties
  Accessible surface: 429.331  Positive charged surface: 182.474  Negative charged surface: 246.856  Volume: 211
  Hydrophobic surface: 155.788  Hydrophilic surface: 273.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00444939
ASINEX-ZINC06681474