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


ASINEX-ZINC05043446

MMsINC code: MMs00439704

Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1cccc1C(=O)C1C(N(CCCN2CCOCC2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(17-8-4-15-29-17)18-19(16-6-2-1-3-7-16)24(22(27)21(18)26)10-5-9-23-11-13-28-14-12-23/h1-4,6-8,15,18-19H,5,9-14H2/t18-,19+/m1/s1

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)=79.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -3.95875  SlogP: 2.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104879  Sterimol/B1: 2.50588  Sterimol/B2: 3.53234  Sterimol/B3: 5.68349
  Sterimol/B4: 10.2415  Sterimol/L: 18.0544 
 
 Surface and Volume Properties
  Accessible surface: 681.829  Positive charged surface: 410.581  Negative charged surface: 271.248  Volume: 384.75
  Hydrophobic surface: 571.374  Hydrophilic surface: 110.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00439710
ASINEX-ZINC05043446


MMs00439709
ASINEX-ZINC05043446


MMs00439713
ASINEX-ZINC05043446


MMs00439707
ASINEX-ZINC05043446


MMs00439708
ASINEX-ZINC05043446


MMs00439711
ASINEX-ZINC05043446


MMs00439712
ASINEX-ZINC05043446


MMs00439705
ASINEX-ZINC05043446


MMs00439706
ASINEX-ZINC05043446