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


ASINEX-ZINC00918766

 MMsINC code: MMs00220090
Type: Neutral
Formula: C26H25N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1cccnc1)c1ccc(cc1)C
(=O)C
InChI:   InChI=1/C26H25N3O6S/c1-17(30)19-6-8-22(9-7-19)36(32,33)29(15-18-5-4-10-27-14-18)16-21-11-20-12-24(34-2)25(35-3)13-23(20)28-26(21)31/h4-14H,15-16H2,1-3H3,(H,28,31)

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)=108.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.567 g/mol  logS: -4.85547  SlogP: 3.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152714  Sterimol/B1: 2.10935  Sterimol/B2: 2.54726  Sterimol/B3: 6.36654
  Sterimol/B4: 13.9619  Sterimol/L: 14.5444 
 
 Surface and Volume Properties
  Accessible surface: 743.293  Positive charged surface: 501.165  Negative charged surface: 242.128  Volume: 456.375
  Hydrophobic surface: 574.633  Hydrophilic surface: 168.66
 
 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.