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


ENAMINE-ZINC03219337

 MMsINC code: MMs01312344
Type: Neutral
Formula: C27H26FN3O5S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(CC)CC)c(F)
cc2)cc1)C
InChI:   InChI=1/C27H26FN3O5S2/c1-4-31(5-2)38(34,35)24-15-19(9-12-21(24)28)27(33)36-16-25(32)29-20-10-7-18(8-11-20)26-30-22-13-6-17(3)14-23(22)37-26/h6-15H,4-5,16H2,1-3H3,(H,29,32)

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)=101.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.651 g/mol  logS: -8.47069  SlogP: 5.23682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205611  Sterimol/B1: 2.53275  Sterimol/B2: 2.57037  Sterimol/B3: 5.26065
  Sterimol/B4: 7.42951  Sterimol/L: 27.3994 
 
 Surface and Volume Properties
  Accessible surface: 852.937  Positive charged surface: 481.122  Negative charged surface: 371.814  Volume: 489.75
  Hydrophobic surface: 649.98  Hydrophilic surface: 202.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.