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


ASINEX-ZINC00814436

 MMsINC code: MMs00177624
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2c(nc1NC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C17H17N3O3S2/c1-12-7-9-13(10-8-12)25(22,23)20(2)11-16(21)19-17-18-14-5-3-4-6-15(14)24-17/h3-10H,11H2,1-2H3,(H,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)=60.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -5.05564  SlogP: 2.86392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916695  Sterimol/B1: 2.15118  Sterimol/B2: 3.77266  Sterimol/B3: 3.78737
  Sterimol/B4: 9.69683  Sterimol/L: 15.7019 
 
 Surface and Volume Properties
  Accessible surface: 589.141  Positive charged surface: 350.26  Negative charged surface: 238.881  Volume: 329.5
  Hydrophobic surface: 459.341  Hydrophilic surface: 129.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.