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


COMGENEX-ZINC04979392

 MMsINC code: MMs01172502
Type: Neutral
Formula: C22H30FN3O2S
SMILES:   S(CCCCC(=O)NC(CC)C)C1=NC(C)=C(Cc2ccccc2F)C(=O)N1C
InChI:   InChI=1/C22H30FN3O2S/c1-5-15(2)24-20(27)12-8-9-13-29-22-25-16(3)18(21(28)26(22)4)14-17-10-6-7-11-19(17)23/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,24,27)/t15-/m1/s1

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)=38.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -5.36277  SlogP: 4.28837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503367  Sterimol/B1: 2.1898  Sterimol/B2: 4.47552  Sterimol/B3: 6.21646
  Sterimol/B4: 6.86341  Sterimol/L: 21.0427 
 
 Surface and Volume Properties
  Accessible surface: 738.67  Positive charged surface: 511.404  Negative charged surface: 227.266  Volume: 411.375
  Hydrophobic surface: 602.394  Hydrophilic surface: 136.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.