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


ASINEX-ZINC04848993

 MMsINC code: MMs00379384
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1OC)C)c1nc2cc(ccc2cc1C#N)C
InChI:   InChI=1/C21H19N3O2S/c1-13-4-6-15-10-16(11-22)21(24-17(15)8-13)27-12-20(25)23-18-9-14(2)5-7-19(18)26-3/h4-10H,12H2,1-3H3,(H,23,25)

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)=103.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.65166  SlogP: 4.46272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207481  Sterimol/B1: 2.67514  Sterimol/B2: 2.89953  Sterimol/B3: 4.0486
  Sterimol/B4: 10.0902  Sterimol/L: 18.2372 
 
 Surface and Volume Properties
  Accessible surface: 674.666  Positive charged surface: 414.399  Negative charged surface: 254.957  Volume: 360.625
  Hydrophobic surface: 511.873  Hydrophilic surface: 162.793
 
 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.