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


ASINEX-ZINC04439780

 MMsINC code: MMs00336191
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NCCOC
InChI:   InChI=1/C14H16N2O4S2/c1-20-9-8-15-14(17)11-5-2-3-6-12(11)16-22(18,19)13-7-4-10-21-13/h2-7,10,16H,8-9H2,1H3,(H,15,17)

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)=61.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.3005  SlogP: 1.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130365  Sterimol/B1: 4.39646  Sterimol/B2: 4.83362  Sterimol/B3: 4.98957
  Sterimol/B4: 5.41908  Sterimol/L: 14.8261 
 
 Surface and Volume Properties
  Accessible surface: 565.146  Positive charged surface: 336.788  Negative charged surface: 228.357  Volume: 291
  Hydrophobic surface: 452.878  Hydrophilic surface: 112.268
 
 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.