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


ASINEX-ZINC06678623

 MMsINC code: MMs00442829
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(cc2)C)cc1C(=O)N
InChI:   InChI=1/C12H12N2O3S2/c1-8-2-4-9(5-3-8)14-19(16,17)10-6-11(12(13)15)18-7-10/h2-7,14H,1H3,(H2,13,15)

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)=30.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -3.57943  SlogP: 1.95622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179865  Sterimol/B1: 3.02036  Sterimol/B2: 3.59769  Sterimol/B3: 4.03944
  Sterimol/B4: 7.71953  Sterimol/L: 12.2705 
 
 Surface and Volume Properties
  Accessible surface: 485.987  Positive charged surface: 238.345  Negative charged surface: 247.643  Volume: 249.875
  Hydrophobic surface: 296.97  Hydrophilic surface: 189.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.