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


OTAVA-ZINC05236851

 MMsINC code: MMs02590522
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S\C(=N/N=C/c1cccc(OC)c1OCc1ccc(cc1)C)\N
InChI:   InChI=1/C17H19N3O2S/c1-12-6-8-13(9-7-12)11-22-16-14(10-19-20-17(18)23)4-3-5-15(16)21-2/h3-10H,11H2,1-2H3,(H3,18,20,23)/b19-10+

Download   format file 
Drug Similarity  |  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)=86.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -5.35801  SlogP: 3.42742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216539  Sterimol/B1: 2.27015  Sterimol/B2: 3.42672  Sterimol/B3: 4.57176
  Sterimol/B4: 9.27727  Sterimol/L: 15.776 
 
 Surface and Volume Properties
  Accessible surface: 615.802  Positive charged surface: 386.406  Negative charged surface: 229.397  Volume: 317.875
  Hydrophobic surface: 444.327  Hydrophilic surface: 171.475
 
 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.