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


ASINEX-ZINC06680837

 MMsINC code: MMs00444537
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C17H20N2O4S2/c1-12-3-4-13(2)15(9-12)18-17(20)16-10-14(11-24-16)25(21,22)19-5-7-23-8-6-19/h3-4,9-11H,5-8H2,1-2H3,(H,18,20)

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)=78.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -4.00097  SlogP: 2.63814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512002  Sterimol/B1: 2.11874  Sterimol/B2: 3.90618  Sterimol/B3: 4.0107
  Sterimol/B4: 7.59911  Sterimol/L: 17.5566 
 
 Surface and Volume Properties
  Accessible surface: 614.765  Positive charged surface: 363.384  Negative charged surface: 251.381  Volume: 334.5
  Hydrophobic surface: 514.946  Hydrophilic surface: 99.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.