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


ASINEX-ZINC00802569

 MMsINC code: MMs00170883
Type: Neutral
Formula: C11H12N4O2S
SMILES:   S(CCC(O)=O)c1nnc(n1N)-c1ccccc1
InChI:   InChI=1/C11H12N4O2S/c12-15-10(8-4-2-1-3-5-8)13-14-11(15)18-7-6-9(16)17/h1-5H,6-7,12H2,(H,16,17)

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)=38.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -4.14987  SlogP: 1.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101399  Sterimol/B1: 2.39616  Sterimol/B2: 2.54067  Sterimol/B3: 3.60322
  Sterimol/B4: 4.4179  Sterimol/L: 17.2816 
 
 Surface and Volume Properties
  Accessible surface: 485.982  Positive charged surface: 272.344  Negative charged surface: 213.638  Volume: 232.625
  Hydrophobic surface: 262.029  Hydrophilic surface: 223.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00170884
ASINEX-ZINC00802569