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


ASINEX-ZINC00924895

 MMsINC code: MMs00223048
Type: Neutral
Formula: C25H24N2O7S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2cc(OC)c(OC)cc2NC1=O
InChI:   InChI=1/C25H24N2O7S2/c1-31-22-11-16-10-17(25(28)26-20(16)13-23(22)32-2)14-27(15-18-4-3-9-35-18)36(29,30)19-5-6-21-24(12-19)34-8-7-33-21/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,26,28)

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)=110.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.606 g/mol  logS: -5.85761  SlogP: 4.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124168  Sterimol/B1: 2.37974  Sterimol/B2: 5.50099  Sterimol/B3: 6.49225
  Sterimol/B4: 6.68782  Sterimol/L: 17.2409 
 
 Surface and Volume Properties
  Accessible surface: 693.85  Positive charged surface: 438.97  Negative charged surface: 254.88  Volume: 454
  Hydrophobic surface: 551.879  Hydrophilic surface: 141.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.