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


ASINEX-ZINC00918598

 MMsINC code: MMs00219997
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H24N2O6S/c1-3-30-19-7-8-21-17(12-19)11-18(22(27)23-21)14-24(9-10-25)31(28,29)20-6-4-5-16(13-20)15(2)26/h4-8,11-13,25H,3,9-10,14H2,1-2H3,(H,23,27)

Download   format file 
Drug Similarity  |  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)=92.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.42  SlogP: 2.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963523  Sterimol/B1: 3.61607  Sterimol/B2: 4.57966  Sterimol/B3: 4.78721
  Sterimol/B4: 5.42851  Sterimol/L: 17.7883 
 
 Surface and Volume Properties
  Accessible surface: 622.239  Positive charged surface: 385.114  Negative charged surface: 237.125  Volume: 396.125
  Hydrophobic surface: 423.991  Hydrophilic surface: 198.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.