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


CHEMDIV-ZINC02948838

 MMsINC code: MMs00896941
Type: Neutral
Formula: C20H21FN4OS
SMILES:   S(CC(=O)NCCCC)c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H21FN4OS/c1-2-3-12-22-18(26)13-27-20-24-17-7-5-4-6-16(17)19(25-20)23-15-10-8-14(21)9-11-15/h4-11H,2-3,12-13H2,1H3,(H,22,26)(H,23,24,25)

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)=59.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -7.20089  SlogP: 4.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125945  Sterimol/B1: 2.7346  Sterimol/B2: 2.90409  Sterimol/B3: 6.66449
  Sterimol/B4: 7.27183  Sterimol/L: 20.1082 
 
 Surface and Volume Properties
  Accessible surface: 679.837  Positive charged surface: 413.252  Negative charged surface: 261.171  Volume: 359.75
  Hydrophobic surface: 533.652  Hydrophilic surface: 146.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.