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


ASINEX-ZINC00417532

 MMsINC code: MMs00132000
Type: Neutral
Formula: C13H17N5O2S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C13H17N5O2S/c19-21(20,17-9-3-1-2-4-10-17)13-7-5-12(6-8-13)18-11-14-15-16-18/h5-8,11H,1-4,9-10H2

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)=57.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.378 g/mol  logS: -1.92281  SlogP: 1.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625125  Sterimol/B1: 2.44805  Sterimol/B2: 3.43263  Sterimol/B3: 3.80373
  Sterimol/B4: 5.44265  Sterimol/L: 15.7074 
 
 Surface and Volume Properties
  Accessible surface: 493.857  Positive charged surface: 265.398  Negative charged surface: 195.109  Volume: 272
  Hydrophobic surface: 397.472  Hydrophilic surface: 96.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.