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


ASINEX-ZINC04969433

 MMsINC code: MMs00418467
Type: Ionized
Formula: C13H25N4OS+
SMILES:   s1c(cnc1NC(=O)CNCCC[NH+](CC)CC)C
InChI:   InChI=1/C13H24N4OS/c1-4-17(5-2)8-6-7-14-10-12(18)16-13-15-9-11(3)19-13/h9,14H,4-8,10H2,1-3H3,(H,15,16,18)/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)=20.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.436 g/mol  logS: -1.86836  SlogP: 0.29442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435662  Sterimol/B1: 2.46762  Sterimol/B2: 3.38367  Sterimol/B3: 3.5759
  Sterimol/B4: 7.22919  Sterimol/L: 18.5636 
 
 Surface and Volume Properties
  Accessible surface: 592.844  Positive charged surface: 435.164  Negative charged surface: 157.681  Volume: 294.5
  Hydrophobic surface: 444.058  Hydrophilic surface: 148.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00418466
ASINEX-ZINC04969433