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


ASINEX-ZINC00414819

 MMsINC code: MMs00130708
Type: Neutral
Formula: C12H16N2O4S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChI:   InChI=1/C12H16N2O4S2/c15-19(16,13-9-1-2-9)11-5-7-12(8-6-11)20(17,18)14-10-3-4-10/h5-10,13-14H,1-4H2

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)=15.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.402 g/mol  logS: -2.1656  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109653  Sterimol/B1: 2.42959  Sterimol/B2: 3.92398  Sterimol/B3: 4.75366
  Sterimol/B4: 5.24814  Sterimol/L: 15.6981 
 
 Surface and Volume Properties
  Accessible surface: 529.898  Positive charged surface: 279.745  Negative charged surface: 250.153  Volume: 265.875
  Hydrophobic surface: 285.638  Hydrophilic surface: 244.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.