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


ASINEX-ZINC00866139

 MMsINC code: MMs00199631
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1
InChI:   InChI=1/C20H23N3O3S2/c1-3-23(4-2)28(25,26)15-9-7-8-14(12-15)19(24)22-20-17(13-21)16-10-5-6-11-18(16)27-20/h7-9,12H,3-6,10-11H2,1-2H3,(H,22,24)

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)=63.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.3276  SlogP: 3.78132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321546  Sterimol/B1: 2.38491  Sterimol/B2: 2.49109  Sterimol/B3: 5.37682
  Sterimol/B4: 7.48054  Sterimol/L: 19.9279 
 
 Surface and Volume Properties
  Accessible surface: 664.664  Positive charged surface: 398.988  Negative charged surface: 265.675  Volume: 382
  Hydrophobic surface: 474.565  Hydrophilic surface: 190.099
 
 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.