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


IFLAB-ZINC04357532

 MMsINC code: MMs02046818
Type: Neutral
Formula: C16H22FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1ccc(F)cc1C
InChI:   InChI=1/C16H22FN3O5S/c1-3-18-15(21)16(22)19-10-14-20(7-4-8-25-14)26(23,24)13-6-5-12(17)9-11(13)2/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,21)(H,19,22)/t14-/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)=90.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -2.80022  SlogP: 0.12352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934569  Sterimol/B1: 3.82484  Sterimol/B2: 4.42511  Sterimol/B3: 5.90045
  Sterimol/B4: 6.80101  Sterimol/L: 15.6976 
 
 Surface and Volume Properties
  Accessible surface: 589.739  Positive charged surface: 373.651  Negative charged surface: 216.087  Volume: 331.75
  Hydrophobic surface: 443.416  Hydrophilic surface: 146.323
 
 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.