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


ASINEX-ZINC00645491

 MMsINC code: MMs00144896
Type: Neutral
Formula: C21H23N3O5S
SMILES:   s1c2N=CN(CC(OC(CC)C)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H23N3O5S/c1-5-12(2)29-16(25)10-24-11-22-20-17(21(24)27)13(3)18(30-20)19(26)23-14-8-6-7-9-15(14)28-4/h6-9,11-12H,5,10H2,1-4H3,(H,23,26)/t12-/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)=88.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -5.54487  SlogP: 3.77472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234451  Sterimol/B1: 2.46349  Sterimol/B2: 3.80177  Sterimol/B3: 4.50522
  Sterimol/B4: 6.1648  Sterimol/L: 21.4989 
 
 Surface and Volume Properties
  Accessible surface: 714.324  Positive charged surface: 462.261  Negative charged surface: 252.063  Volume: 389.125
  Hydrophobic surface: 547.68  Hydrophilic surface: 166.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.