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


ASINEX-ZINC00421093

 MMsINC code: MMs00133527
Type: Neutral
Formula: C17H16N4O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C17H16N4O2S/c1-12-3-5-13(6-4-12)16(22)11-24-17-18-19-20-21(17)14-7-9-15(23-2)10-8-14/h3-10H,11H2,1-2H3

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)=103.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -5.30002  SlogP: 2.95432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120394  Sterimol/B1: 2.72309  Sterimol/B2: 2.83432  Sterimol/B3: 4.25094
  Sterimol/B4: 6.15851  Sterimol/L: 18.8364 
 
 Surface and Volume Properties
  Accessible surface: 597.429  Positive charged surface: 316.559  Negative charged surface: 246.837  Volume: 313.5
  Hydrophobic surface: 484.05  Hydrophilic surface: 113.379
 
 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.