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


COMGENEX-ZINC05100095

 MMsINC code: MMs01175497
Type: Neutral
Formula: C19H24FN3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1cc(F)ccc1)C(OCC)=O
InChI:   InChI=1/C19H24FN3O3S/c1-3-5-6-10-23(19(25)21-15-9-7-8-14(20)11-15)12-17-22-16(13-27-17)18(24)26-4-2/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,21,25)

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)=47.4863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -4.50781  SlogP: 4.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410109  Sterimol/B1: 2.79015  Sterimol/B2: 3.951  Sterimol/B3: 4.4636
  Sterimol/B4: 9.48998  Sterimol/L: 18.6727 
 
 Surface and Volume Properties
  Accessible surface: 694.107  Positive charged surface: 427.864  Negative charged surface: 266.243  Volume: 370.25
  Hydrophobic surface: 568.736  Hydrophilic surface: 125.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.