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


ASINEX-ZINC00900922

 MMsINC code: MMs00212543
Type: Neutral
Formula: C26H31N3O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3
)cc1
InChI:   InChI=1/C26H31N3O5S/c1-3-28(4-2)21-12-9-19-17-23(26(31)34-24(19)18-21)25(30)27-20-10-13-22(14-11-20)35(32,33)29-15-7-5-6-8-16-29/h9-14,17-18H,3-8,15-16H2,1-2H3,(H,27,30)

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)=121.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.616 g/mol  logS: -6.22833  SlogP: 4.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184747  Sterimol/B1: 2.34913  Sterimol/B2: 2.59497  Sterimol/B3: 5.04091
  Sterimol/B4: 6.67997  Sterimol/L: 24.0196 
 
 Surface and Volume Properties
  Accessible surface: 778.111  Positive charged surface: 493.849  Negative charged surface: 284.262  Volume: 462.625
  Hydrophobic surface: 584.834  Hydrophilic surface: 193.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.