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


ENAMINE-ZINC05263603

 MMsINC code: MMs01604794
Type: Tautomer
Formula: C17H20FN3O3S2
SMILES:   S(CC(=O)N(CC)C1CCS(=O)(=O)C1)c1nccn1-c1cc(F)ccc1
InChI:   InChI=1/C17H20FN3O3S2/c1-2-20(15-6-9-26(23,24)12-15)16(22)11-25-17-19-7-8-21(17)14-5-3-4-13(18)10-14/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3/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)=77.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -4.48066  SlogP: 2.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665542  Sterimol/B1: 2.5156  Sterimol/B2: 2.89873  Sterimol/B3: 4.86588
  Sterimol/B4: 8.13693  Sterimol/L: 16.643 
 
 Surface and Volume Properties
  Accessible surface: 626.397  Positive charged surface: 352.168  Negative charged surface: 274.229  Volume: 345.25
  Hydrophobic surface: 458.754  Hydrophilic surface: 167.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01604793
ENAMINE-ZINC05263603