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


IFLAB-ZINC04357505

MMsINC code: MMs02046809

Type: Neutral
Formula: C17H24FN3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCOC)c1ccc(F)cc1C
InChI:   InChI=1/C17H24FN3O6S/c1-12-10-13(18)4-5-14(12)28(24,25)21-7-3-8-27-15(21)11-20-17(23)16(22)19-6-9-26-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1

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)=92.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.458 g/mol  logS: -2.61565  SlogP: -0.24998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732362  Sterimol/B1: 3.65525  Sterimol/B2: 4.83078  Sterimol/B3: 5.12043
  Sterimol/B4: 6.50162  Sterimol/L: 16.876 
 
 Surface and Volume Properties
  Accessible surface: 641.464  Positive charged surface: 445.081  Negative charged surface: 196.383  Volume: 356.375
  Hydrophobic surface: 487.899  Hydrophilic surface: 153.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.