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


ASINEX-ZINC05043446

 MMsINC code: MMs00439705
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C(=O)C=1C(N(CCCN2CCOCC2)C(=O)C=1O)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/h1-4,6-8,15,19,26H,5,9-14H2/t19-/m0/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)=80.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.06041  SlogP: 3.1442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174304  Sterimol/B1: 2.38925  Sterimol/B2: 3.28627  Sterimol/B3: 7.21304
  Sterimol/B4: 10.0365  Sterimol/L: 16.2244 
 
 Surface and Volume Properties
  Accessible surface: 687.542  Positive charged surface: 434.754  Negative charged surface: 252.788  Volume: 387.375
  Hydrophobic surface: 566.996  Hydrophilic surface: 120.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00439704
ASINEX-ZINC05043446