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


IFLAB-ZINC02694035

 MMsINC code: MMs01994526
Type: Neutral
Formula: C27H26FN3O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CCN(CC1)c1ccc(F)cc1)c1cc
ccc1
InChI:   InChI=1/C27H26FN3O4S/c1-34-24-16-22-23(17-25(24)35-2)29-18-26(36(32,33)21-6-4-3-5-7-21)27(22)31-14-12-30(13-15-31)20-10-8-19(28)9-11-20/h3-11,16-18H,12-15H2,1-2H3

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)=290.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.586 g/mol  logS: -6.13171  SlogP: 4.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142727  Sterimol/B1: 2.50888  Sterimol/B2: 3.40654  Sterimol/B3: 5.3255
  Sterimol/B4: 11.0953  Sterimol/L: 17.8929 
 
 Surface and Volume Properties
  Accessible surface: 710.468  Positive charged surface: 442.629  Negative charged surface: 264.395  Volume: 452
  Hydrophobic surface: 608.54  Hydrophilic surface: 101.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.