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


ASINEX-ZINC04792703

 MMsINC code: MMs00371016
Type: Ionized
Formula: C12H23N4OS+
SMILES:   s1cc(nc1NC(=O)CNCC[NH+](CC)CC)C
InChI:   InChI=1/C12H22N4OS/c1-4-16(5-2)7-6-13-8-11(17)15-12-14-10(3)9-18-12/h9,13H,4-8H2,1-3H3,(H,14,15,17)/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)=35.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.409 g/mol  logS: -1.66659  SlogP: -0.09568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258409  Sterimol/B1: 2.17828  Sterimol/B2: 2.96392  Sterimol/B3: 3.4897
  Sterimol/B4: 6.73876  Sterimol/L: 18.1273 
 
 Surface and Volume Properties
  Accessible surface: 565.696  Positive charged surface: 395.577  Negative charged surface: 170.119  Volume: 278.25
  Hydrophobic surface: 412.991  Hydrophilic surface: 152.705
 
 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:


MMs00371015
ASINEX-ZINC04792703