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


COMGENEX-ZINC04508798

 MMsINC code: MMs01143269
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCCC)CC
InChI:   InChI=1/C14H23N3O2S/c1-3-5-6-7-8-13(19)17(4-2)11-12(18)16-14-15-9-10-20-14/h9-10H,3-8,11H2,1-2H3,(H,15,16,18)

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)=36.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.72214  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461953  Sterimol/B1: 3.31861  Sterimol/B2: 3.40453  Sterimol/B3: 3.46052
  Sterimol/B4: 7.63002  Sterimol/L: 18.8885 
 
 Surface and Volume Properties
  Accessible surface: 584.166  Positive charged surface: 410.258  Negative charged surface: 173.909  Volume: 297.625
  Hydrophobic surface: 440.72  Hydrophilic surface: 143.446
 
 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.