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


CHEMBLOCK-ZINC04622885

 MMsINC code: MMs00563377
Type: Ionized
Formula: C15H24N3OS+
SMILES:   S=C(NCC[NH+]1CCOCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C15H23N3OS/c1-17(2)14-5-3-13(4-6-14)15(20)16-7-8-18-9-11-19-12-10-18/h3-6H,7-12H2,1-2H3,(H,16,20)/p+1

Download   format file 
Drug Similarity  |  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)=96.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.443 g/mol  logS: -2.85836  SlogP: -0.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532598  Sterimol/B1: 2.66426  Sterimol/B2: 4.24469  Sterimol/B3: 4.8062
  Sterimol/B4: 5.08256  Sterimol/L: 17.912 
 
 Surface and Volume Properties
  Accessible surface: 581.124  Positive charged surface: 453.308  Negative charged surface: 127.816  Volume: 305.25
  Hydrophobic surface: 468.296  Hydrophilic surface: 112.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00563376
CHEMBLOCK-ZINC04622885