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


COMGENEX-ZINC06872106

 MMsINC code: MMs01219120
Type: Neutral
Formula: C22H18F2N2O2S
SMILES:   s1cccc1C(=O)N(Cc1ccccc1F)CC1ON=C(C1)c1ccc(F)cc1
InChI:   InChI=1/C22H18F2N2O2S/c23-17-9-7-15(8-10-17)20-12-18(28-25-20)14-26(22(27)21-6-3-11-29-21)13-16-4-1-2-5-19(16)24/h1-11,18H,12-14H2/t18-/m1/s1

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)=134.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.46 g/mol  logS: -5.94711  SlogP: 5.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847256  Sterimol/B1: 2.33417  Sterimol/B2: 2.47614  Sterimol/B3: 4.96339
  Sterimol/B4: 10.5902  Sterimol/L: 17.931 
 
 Surface and Volume Properties
  Accessible surface: 647.19  Positive charged surface: 322.213  Negative charged surface: 324.977  Volume: 366.125
  Hydrophobic surface: 581.611  Hydrophilic surface: 65.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.