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


ASINEX-ZINC06679910

 MMsINC code: MMs00443861
Type: Neutral
Formula: C13H14N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccc(OC)cc2)cc1C(=O)N
InChI:   InChI=1/C13H14N2O4S2/c1-8-12(7-11(20-8)13(14)16)21(17,18)15-9-3-5-10(19-2)6-4-9/h3-7,15H,1-2H3,(H2,14,16)

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)=46.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.397 g/mol  logS: -3.46928  SlogP: 1.96482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190099  Sterimol/B1: 2.42077  Sterimol/B2: 3.05817  Sterimol/B3: 5.52579
  Sterimol/B4: 8.1899  Sterimol/L: 12.5055 
 
 Surface and Volume Properties
  Accessible surface: 513.029  Positive charged surface: 284.581  Negative charged surface: 228.448  Volume: 272.625
  Hydrophobic surface: 320.615  Hydrophilic surface: 192.414
 
 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.