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


ASINEX-ZINC04968667

 MMsINC code: MMs00417731
Type: Ionized
Formula: C12H21N4OS+
SMILES:   s1c(cnc1NC(=O)C(N1CC[NH+](CC1)C)C)C
InChI:   InChI=1/C12H20N4OS/c1-9-8-13-12(18-9)14-11(17)10(2)16-6-4-15(3)5-7-16/h8,10H,4-7H2,1-3H3,(H,13,14,17)/p+1/t10-/m0/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)=57.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.393 g/mol  logS: -1.61917  SlogP: -0.39118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601506  Sterimol/B1: 2.98866  Sterimol/B2: 3.5643  Sterimol/B3: 4.05842
  Sterimol/B4: 4.66226  Sterimol/L: 16.8869 
 
 Surface and Volume Properties
  Accessible surface: 520.845  Positive charged surface: 401.572  Negative charged surface: 119.273  Volume: 268.625
  Hydrophobic surface: 394.981  Hydrophilic surface: 125.864
 
 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:


MMs00417730
ASINEX-ZINC04968667