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


CHEMBRIDGE-ZINC04948581

 MMsINC code: MMs00812837
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cc(nc1/C(=C/Nc1ccc(OC)cc1)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H17N3O2S/c1-24-17-7-3-14(4-8-17)19-13-26-20(23-19)15(11-21)12-22-16-5-9-18(25-2)10-6-16/h3-10,12-13,22H,1-2H3/b15-12-

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)=109.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.80616  SlogP: 4.80388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00605037  Sterimol/B1: 2.38858  Sterimol/B2: 2.49769  Sterimol/B3: 2.60632
  Sterimol/B4: 10.8068  Sterimol/L: 16.993 
 
 Surface and Volume Properties
  Accessible surface: 622.783  Positive charged surface: 352.258  Negative charged surface: 270.525  Volume: 346.5
  Hydrophobic surface: 515.162  Hydrophilic surface: 107.621
 
 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.