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


COMGENEX-ZINC04462158

 MMsINC code: MMs01141036
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCCCC)CCC)C(=O)NCCC
InChI:   InChI=1/C18H31N3O2S/c1-4-7-8-9-10-17(22)21(12-6-3)13-16-20-15(14-24-16)18(23)19-11-5-2/h14H,4-13H2,1-3H3,(H,19,23)

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)=21.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -3.75349  SlogP: 4.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768887  Sterimol/B1: 2.93491  Sterimol/B2: 4.6034  Sterimol/B3: 6.19882
  Sterimol/B4: 7.54653  Sterimol/L: 21.008 
 
 Surface and Volume Properties
  Accessible surface: 709.635  Positive charged surface: 507.861  Negative charged surface: 201.774  Volume: 365.625
  Hydrophobic surface: 559.766  Hydrophilic surface: 149.869
 
 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.