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


COMGENEX-ZINC04707207

 MMsINC code: MMs01153211
Type: Neutral
Formula: C22H23F2N3OS
SMILES:   s1cc(nc1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C22H23F2N3OS/c1-15(2)25-22(28)20-14-29-21(26-20)13-27(11-16-3-7-18(23)8-4-16)12-17-5-9-19(24)10-6-17/h3-10,14-15H,11-13H2,1-2H3,(H,25,28)

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)=74.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -5.03701  SlogP: 5.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115969  Sterimol/B1: 4.13129  Sterimol/B2: 4.28134  Sterimol/B3: 6.2022
  Sterimol/B4: 6.41216  Sterimol/L: 17.0731 
 
 Surface and Volume Properties
  Accessible surface: 687.841  Positive charged surface: 376.337  Negative charged surface: 311.504  Volume: 385.875
  Hydrophobic surface: 591.682  Hydrophilic surface: 96.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01153212
COMGENEX-ZINC04707207