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


ASINEX-ZINC01329623

 MMsINC code: MMs00236747
Type: Neutral
Formula: C20H22N4O4S2
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1oc(nn1)-c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C20H22N4O4S2/c1-4-30(26,27)24-16-10-8-15(9-11-16)19-22-23-20(28-19)29-12-17(25)21-18-13(2)6-5-7-14(18)3/h5-11,24H,4,12H2,1-3H3,(H,21,25)

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)=92.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.552 g/mol  logS: -7.45761  SlogP: 3.84584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340612  Sterimol/B1: 2.36147  Sterimol/B2: 3.12781  Sterimol/B3: 6.14735
  Sterimol/B4: 6.37084  Sterimol/L: 23.2084 
 
 Surface and Volume Properties
  Accessible surface: 729.311  Positive charged surface: 398.809  Negative charged surface: 330.503  Volume: 395.5
  Hydrophobic surface: 489.178  Hydrophilic surface: 240.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.