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


ASINEX-ZINC00933890

 MMsINC code: MMs00226089
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C20H23N3O2S/c1-13-5-3-4-6-17(13)22-19(24)12-26-20-15(11-21)9-14-7-8-16(25-2)10-18(14)23-20/h7-10,13,17H,3-6,12H2,1-2H3,(H,22,24)/t13-,17-/m0/s1

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)=66.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.55287  SlogP: 3.90208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394153  Sterimol/B1: 2.17613  Sterimol/B2: 4.20482  Sterimol/B3: 5.71263
  Sterimol/B4: 8.91304  Sterimol/L: 18.3121 
 
 Surface and Volume Properties
  Accessible surface: 653.531  Positive charged surface: 436.04  Negative charged surface: 212.907  Volume: 356.125
  Hydrophobic surface: 472.479  Hydrophilic surface: 181.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.