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


ENAMINE-ZINC03241840

 MMsINC code: MMs01325244
Type: Tautomer
Formula: C14H18N6O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)Nc1[nH]nnn1
InChI:   InChI=1/C14H18N6O3S/c21-13(15-14-16-18-19-17-14)11-5-7-12(8-6-11)24(22,23)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2,(H2,15,16,17,18,19,21)

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)=52.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.403 g/mol  logS: -2.77667  SlogP: 1.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458494  Sterimol/B1: 2.43391  Sterimol/B2: 3.71016  Sterimol/B3: 3.72119
  Sterimol/B4: 5.78004  Sterimol/L: 18.057 
 
 Surface and Volume Properties
  Accessible surface: 542.896  Positive charged surface: 291.508  Negative charged surface: 216.019  Volume: 298.125
  Hydrophobic surface: 357.638  Hydrophilic surface: 185.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:  
   
Parent related molecule:


MMs01325243
ENAMINE-ZINC03241840