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


ASINEX-ZINC04264595

 MMsINC code: MMs00322169
Type: Ionized
Formula: C16H24N3O4S+
SMILES:   S(=O)(=O)(N1CCN(C1)C(=O)C[NH+]1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O4S/c1-14-2-4-15(5-3-14)24(21,22)19-7-6-18(13-19)16(20)12-17-8-10-23-11-9-17/h2-5H,6-13H2,1H3/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)=52.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -1.85826  SlogP: -1.29948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780086  Sterimol/B1: 2.32758  Sterimol/B2: 2.92514  Sterimol/B3: 4.89404
  Sterimol/B4: 8.15677  Sterimol/L: 17.008 
 
 Surface and Volume Properties
  Accessible surface: 596.663  Positive charged surface: 424.927  Negative charged surface: 171.736  Volume: 329.125
  Hydrophobic surface: 465.681  Hydrophilic surface: 130.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00322168
ASINEX-ZINC04264595