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


ASINEX-ZINC04861399

 MMsINC code: MMs00388083
Type: Neutral
Formula: C16H20N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC=C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C16H20N6O3S/c1-2-9-17-16(23)13-4-3-10-21(11-13)26(24,25)15-7-5-14(6-8-15)22-12-18-19-20-22/h2,5-8,12-13H,1,3-4,9-11H2,(H,17,23)/t13-/m1/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)=39.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.441 g/mol  logS: -1.94455  SlogP: 0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122013  Sterimol/B1: 3.60698  Sterimol/B2: 3.66212  Sterimol/B3: 5.05726
  Sterimol/B4: 7.96157  Sterimol/L: 16.4249 
 
 Surface and Volume Properties
  Accessible surface: 616.76  Positive charged surface: 329.27  Negative charged surface: 253.917  Volume: 333.625
  Hydrophobic surface: 408.919  Hydrophilic surface: 207.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.