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


ASINEX-ZINC05027479

 MMsINC code: MMs00438915
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NCC=C)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C20H22N2O2S/c1-3-12-21-19(24)17-15-10-6-7-11-16(15)25-20(17)22-18(23)14-9-5-4-8-13(14)2/h3-5,8-9H,1,6-7,10-12H2,2H3,(H,21,24)(H,22,23)

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)=78.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.52497  SlogP: 4.10336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479227  Sterimol/B1: 2.27592  Sterimol/B2: 2.91691  Sterimol/B3: 4.22098
  Sterimol/B4: 10.6288  Sterimol/L: 16.058 
 
 Surface and Volume Properties
  Accessible surface: 628.4  Positive charged surface: 392.999  Negative charged surface: 235.402  Volume: 346
  Hydrophobic surface: 514.832  Hydrophilic surface: 113.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.