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


CHEMDIV-ZINC06752245

 MMsINC code: MMs01015405
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2
InChI:   InChI=1/C22H25FN4OS/c1-2-19(21(28)25-17-8-3-4-9-17)27-20-13-24-11-10-18(20)26-22(27)29-14-15-6-5-7-16(23)12-15/h5-7,10-13,17,19H,2-4,8-9,14H2,1H3,(H,25,28)/t19-/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)=57.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.78394  SlogP: 5.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193187  Sterimol/B1: 2.47953  Sterimol/B2: 5.54998  Sterimol/B3: 6.53395
  Sterimol/B4: 10.0855  Sterimol/L: 13.685 
 
 Surface and Volume Properties
  Accessible surface: 685.947  Positive charged surface: 456.721  Negative charged surface: 229.226  Volume: 391.5
  Hydrophobic surface: 595.672  Hydrophilic surface: 90.275
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.