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


COMGENEX-ZINC04874659

 MMsINC code: MMs01164811
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(Cc1ccc(OC)cc1)C1=NC(C)=C(Cc2ccc(cc2)C)C(=O)N1C
InChI:   InChI=1/C22H24N2O2S/c1-15-5-7-17(8-6-15)13-20-16(2)23-22(24(3)21(20)25)27-14-18-9-11-19(26-4)12-10-18/h5-12H,13-14H2,1-4H3

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)=65.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.04577  SlogP: 4.84789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914472  Sterimol/B1: 2.39518  Sterimol/B2: 3.80171  Sterimol/B3: 5.7338
  Sterimol/B4: 7.77387  Sterimol/L: 20.3904 
 
 Surface and Volume Properties
  Accessible surface: 674.789  Positive charged surface: 457.906  Negative charged surface: 216.883  Volume: 375.875
  Hydrophobic surface: 603.72  Hydrophilic surface: 71.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.