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


COMGENEX-ZINC04509349

 MMsINC code: MMs01143416
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(Cc1ccc(cc1)C)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C22H24N2O2S/c1-15-5-7-18(8-6-15)14-27-22-23-16(2)20(21(25)24(22)3)13-17-9-11-19(26-4)12-10-17/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)=66.7231 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: 0.0839374  Sterimol/B1: 3.78141  Sterimol/B2: 3.89277  Sterimol/B3: 5.42645
  Sterimol/B4: 6.72261  Sterimol/L: 19.5189 
 
 Surface and Volume Properties
  Accessible surface: 673.272  Positive charged surface: 451.297  Negative charged surface: 221.975  Volume: 377.875
  Hydrophobic surface: 603.352  Hydrophilic surface: 69.92
 
 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.