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


CHEMDIV-ZINC02961452

 MMsINC code: MMs00898748
Type: Neutral
Formula: C17H11N3O2S
SMILES:   s1c2ncccc2nc1-c1cc(NC(=O)c2occc2)ccc1
InChI:   InChI=1/C17H11N3O2S/c21-15(14-7-3-9-22-14)19-12-5-1-4-11(10-12)16-20-13-6-2-8-18-17(13)23-16/h1-10H,(H,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)=80.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.36 g/mol  logS: -5.98357  SlogP: 4.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864859  Sterimol/B1: 2.53257  Sterimol/B2: 2.55033  Sterimol/B3: 2.83365
  Sterimol/B4: 8.21991  Sterimol/L: 17.9095 
 
 Surface and Volume Properties
  Accessible surface: 553.485  Positive charged surface: 289.565  Negative charged surface: 263.919  Volume: 286
  Hydrophobic surface: 450.464  Hydrophilic surface: 103.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.