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


ASINEX-ZINC06681775

 MMsINC code: MMs00445252
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(OC(C2)C)C)cc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C18H22N2O4S2/c1-12-6-4-5-7-16(12)19-18(21)17-8-15(11-25-17)26(22,23)20-9-13(2)24-14(3)10-20/h4-8,11,13-14H,9-10H2,1-3H3,(H,19,21)/t13-,14+

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)=80.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.18147  SlogP: 3.10672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1145  Sterimol/B1: 2.31127  Sterimol/B2: 3.28296  Sterimol/B3: 6.27453
  Sterimol/B4: 6.83871  Sterimol/L: 17.2333 
 
 Surface and Volume Properties
  Accessible surface: 636.274  Positive charged surface: 357.433  Negative charged surface: 278.841  Volume: 354
  Hydrophobic surface: 493.014  Hydrophilic surface: 143.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.