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


PUBCHEM-ZINC05849768

 MMsINC code: MMs03416058
Type: Neutral
Formula: C18H20N3OS+
SMILES:   s1cccc1C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CC=C
InChI:   InChI=1/C18H19N3OS/c1-2-12-21-15-8-4-3-7-14(15)20-17(21)10-5-11-19-18(22)16-9-6-13-23-16/h2-4,6-9,13H,1,5,10-12H2,(H,19,22)/p+1

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)=36.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.98619  SlogP: 3.33187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655282  Sterimol/B1: 2.36041  Sterimol/B2: 3.32555  Sterimol/B3: 3.97469
  Sterimol/B4: 8.52498  Sterimol/L: 18.2197 
 
 Surface and Volume Properties
  Accessible surface: 608.157  Positive charged surface: 345.327  Negative charged surface: 262.83  Volume: 321.625
  Hydrophobic surface: 465.701  Hydrophilic surface: 142.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.