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


COMGENEX-ZINC04211639

 MMsINC code: MMs01130696
Type: Neutral
Formula: C22H23F2N3OS
SMILES:   S(Cc1cc(F)cc(F)c1)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23F2N3OS/c1-28-20-9-7-16(8-10-20)21-25-26-22(27(21)19-5-3-2-4-6-19)29-14-15-11-17(23)13-18(24)12-15/h7-13,19H,2-6,14H2,1H3

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)=77.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -8.06557  SlogP: 6.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647821  Sterimol/B1: 3.01342  Sterimol/B2: 3.64962  Sterimol/B3: 4.04619
  Sterimol/B4: 7.78853  Sterimol/L: 20.3522 
 
 Surface and Volume Properties
  Accessible surface: 673.996  Positive charged surface: 408.749  Negative charged surface: 265.247  Volume: 383.375
  Hydrophobic surface: 607.907  Hydrophilic surface: 66.089
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01130697
COMGENEX-ZINC04211639