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


ASINEX-ZINC00785479

 MMsINC code: MMs00163575
Type: Neutral
Formula: C21H21N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1OC)c1ccc(OC)cc1
InChI:   InChI=1/C21H21N3O5S/c1-28-17-9-11-18(12-10-17)30(26,27)24(19-7-3-4-8-20(19)29-2)15-21(25)23-16-6-5-13-22-14-16/h3-14H,15H2,1-2H3,(H,23,25)

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)=132.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.481 g/mol  logS: -3.96135  SlogP: 2.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894065  Sterimol/B1: 2.27274  Sterimol/B2: 3.65173  Sterimol/B3: 5.04667
  Sterimol/B4: 10.0405  Sterimol/L: 18.5306 
 
 Surface and Volume Properties
  Accessible surface: 654.412  Positive charged surface: 442.43  Negative charged surface: 211.982  Volume: 383.5
  Hydrophobic surface: 547.486  Hydrophilic surface: 106.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.