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


ASINEX-ZINC04969346

 MMsINC code: MMs00418360
Type: Neutral
Formula: C12H22N4OS
SMILES:   s1c(cnc1NC(=O)CNCCN(CC)CC)C
InChI:   InChI=1/C12H22N4OS/c1-4-16(5-2)7-6-13-9-11(17)15-12-14-8-10(3)18-12/h8,13H,4-7,9H2,1-3H3,(H,14,15,17)

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)=51.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.401 g/mol  logS: -1.69098  SlogP: 1.32142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267874  Sterimol/B1: 2.28394  Sterimol/B2: 2.48693  Sterimol/B3: 4.03917
  Sterimol/B4: 6.35981  Sterimol/L: 18.2919 
 
 Surface and Volume Properties
  Accessible surface: 559.754  Positive charged surface: 408.587  Negative charged surface: 151.166  Volume: 272.625
  Hydrophobic surface: 427.254  Hydrophilic surface: 132.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00418361
ASINEX-ZINC04969346