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


ASINEX-ZINC05001606

 MMsINC code: MMs00430878
Type: Ionized
Formula: C16H24N5OS2+
SMILES:   s1cccc1CNC(=O)C[NH+]1CCCC1c1nnc(SCC)n1C
InChI:   InChI=1/C16H23N5OS2/c1-3-23-16-19-18-15(20(16)2)13-7-4-8-21(13)11-14(22)17-10-12-6-5-9-24-12/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,17,22)/p+1/t13-/m1/s1

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)=25.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.534 g/mol  logS: -3.80614  SlogP: 1.7459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860969  Sterimol/B1: 2.29034  Sterimol/B2: 3.23833  Sterimol/B3: 4.57713
  Sterimol/B4: 10.9696  Sterimol/L: 15.6018 
 
 Surface and Volume Properties
  Accessible surface: 653.466  Positive charged surface: 436.181  Negative charged surface: 217.285  Volume: 348.625
  Hydrophobic surface: 506.424  Hydrophilic surface: 147.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00430877
ASINEX-ZINC05001606