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


ASINEX-ZINC04966487

 MMsINC code: MMs00415244
Type: Ionized
Formula: C19H22N3OS2+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)NCc1sccc1)cccc2
InChI:   InChI=1/C19H21N3OS2/c23-18(20-12-15-4-3-11-24-15)13-22-9-7-14(8-10-22)19-21-16-5-1-2-6-17(16)25-19/h1-6,11,14H,7-10,12-13H2,(H,20,23)/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)=37.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -3.98442  SlogP: 2.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404165  Sterimol/B1: 3.30965  Sterimol/B2: 3.84142  Sterimol/B3: 4.06134
  Sterimol/B4: 4.22451  Sterimol/L: 21.7796 
 
 Surface and Volume Properties
  Accessible surface: 658.141  Positive charged surface: 398.057  Negative charged surface: 260.084  Volume: 355.75
  Hydrophobic surface: 565.166  Hydrophilic surface: 92.975
 
 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:


MMs00415243
ASINEX-ZINC04966487