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


COMGENEX-ZINC06773546

 MMsINC code: MMs01205471
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1cccc1C(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4OS/c1-15-8-10-16(11-9-15)20-25-18-6-3-2-5-17(18)21(26-20)23-12-13-24-22(27)19-7-4-14-28-19/h2-11,14H,12-13H2,1H3,(H,24,27)(H,23,25,26)

Download   format file 
Drug Similarity  |  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)=70.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -7.14886  SlogP: 4.50862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00517561  Sterimol/B1: 2.0923  Sterimol/B2: 2.37763  Sterimol/B3: 2.51209
  Sterimol/B4: 12.9193  Sterimol/L: 18.0503 
 
 Surface and Volume Properties
  Accessible surface: 688.932  Positive charged surface: 366.468  Negative charged surface: 311.843  Volume: 371.375
  Hydrophobic surface: 601.018  Hydrophilic surface: 87.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.