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


COMGENEX-ZINC04876007

 MMsINC code: MMs01165350
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(C)=C(Cc2ccccc2C)C(=O)N1C
InChI:   InChI=1/C22H24N2O2S/c1-15-8-5-6-10-18(15)13-20-16(2)23-22(24(3)21(20)25)27-14-17-9-7-11-19(12-17)26-4/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)=72.3104 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: 0.0770254  Sterimol/B1: 2.84423  Sterimol/B2: 3.58849  Sterimol/B3: 5.81268
  Sterimol/B4: 6.03359  Sterimol/L: 19.9496 
 
 Surface and Volume Properties
  Accessible surface: 664.872  Positive charged surface: 445.779  Negative charged surface: 219.094  Volume: 376
  Hydrophobic surface: 591.526  Hydrophilic surface: 73.346
 
 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.