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


IBS-ZINC04808287

 MMsINC code: MMs01894721
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1cc(nc1/C(=C/Nc1ccc(cc1)C(C)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3OS/c1-15(2)16-4-8-19(9-5-16)24-13-18(12-23)22-25-21(14-27-22)17-6-10-20(26-3)11-7-17/h4-11,13-15,24H,1-3H3/b18-13+

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)=109.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -6.26014  SlogP: 5.91868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112412  Sterimol/B1: 2.37426  Sterimol/B2: 2.85929  Sterimol/B3: 4.87497
  Sterimol/B4: 6.86684  Sterimol/L: 22.5786 
 
 Surface and Volume Properties
  Accessible surface: 679.778  Positive charged surface: 385.772  Negative charged surface: 294.006  Volume: 371.75
  Hydrophobic surface: 543.276  Hydrophilic surface: 136.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.