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


ASINEX-ZINC02291948

MMsINC code: MMs00267863

Type: Ionized
Formula: C20H25N4O2S+
SMILES:   S1\C(=C/c2ccccc2OCCC)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-2-14-26-17-7-4-3-6-16(17)15-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-5-8-21/h3-4,6-7,15H,2,5,9-14H2,1H3/p+1/b18-15-

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)=78.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -3.94043  SlogP: 1.55988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109757  Sterimol/B1: 2.38482  Sterimol/B2: 4.3902  Sterimol/B3: 5.49717
  Sterimol/B4: 9.52884  Sterimol/L: 18.7265 
 
 Surface and Volume Properties
  Accessible surface: 699.853  Positive charged surface: 488.229  Negative charged surface: 211.624  Volume: 380.125
  Hydrophobic surface: 463.92  Hydrophilic surface: 235.933
 
 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:


MMs00267862
ASINEX-ZINC02291948