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


IFLAB-ZINC05146274

 MMsINC code: MMs02072271
Type: Neutral
Formula: C22H23FN2O2S
SMILES:   s1cc(nc1-c1ccc(F)cc1)CCNC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C22H23FN2O2S/c1-2-3-14-27-20-10-6-16(7-11-20)21(26)24-13-12-19-15-28-22(25-19)17-4-8-18(23)9-5-17/h4-11,15H,2-3,12-14H2,1H3,(H,24,26)

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)=74.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.502 g/mol  logS: -6.45815  SlogP: 5.10057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243906  Sterimol/B1: 2.44814  Sterimol/B2: 4.60863  Sterimol/B3: 4.81319
  Sterimol/B4: 4.84897  Sterimol/L: 24.0276 
 
 Surface and Volume Properties
  Accessible surface: 726.914  Positive charged surface: 427.129  Negative charged surface: 299.785  Volume: 382
  Hydrophobic surface: 639.886  Hydrophilic surface: 87.028
 
 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: no related molecules available.