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


IFLAB-ZINC04357537

 MMsINC code: MMs02046820
Type: Neutral
Formula: C17H24FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC(C)C)c1ccc(F)cc1C
InChI:   InChI=1/C17H24FN3O5S/c1-11(2)20-17(23)16(22)19-10-15-21(7-4-8-26-15)27(24,25)14-6-5-13(18)9-12(14)3/h5-6,9,11,15H,4,7-8,10H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/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)=104.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -3.12743  SlogP: 0.51202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142418  Sterimol/B1: 2.41211  Sterimol/B2: 5.17502  Sterimol/B3: 5.94921
  Sterimol/B4: 6.97806  Sterimol/L: 15.9226 
 
 Surface and Volume Properties
  Accessible surface: 617.683  Positive charged surface: 390.708  Negative charged surface: 226.974  Volume: 348.5
  Hydrophobic surface: 468.876  Hydrophilic surface: 148.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.