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


ASINEX-ZINC01329702

 MMsINC code: MMs00236790
Type: Neutral
Formula: C20H22N4O4S2
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1oc(nn1)-c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C20H22N4O4S2/c1-3-14-5-9-16(10-6-14)21-18(25)13-29-20-23-22-19(28-20)15-7-11-17(12-8-15)24-30(26,27)4-2/h5-12,24H,3-4,13H2,1-2H3,(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)=70.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.552 g/mol  logS: -8.12581  SlogP: 3.79137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017219  Sterimol/B1: 2.83846  Sterimol/B2: 3.6791  Sterimol/B3: 4.49112
  Sterimol/B4: 5.26122  Sterimol/L: 25.3252 
 
 Surface and Volume Properties
  Accessible surface: 737.224  Positive charged surface: 417.936  Negative charged surface: 319.288  Volume: 397.375
  Hydrophobic surface: 459.601  Hydrophilic surface: 277.623
 
 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.