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


OTAVA-ZINC05376501

 MMsINC code: MMs02595871
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S\1\C(=C\c2ccccc2OCC=C)\C(=O)N/C/1=N/c1ccccc1OCC
InChI:   InChI=1/C21H20N2O3S/c1-3-13-26-17-11-7-5-9-15(17)14-19-20(24)23-21(27-19)22-16-10-6-8-12-18(16)25-4-2/h3,5-12,14H,1,4,13H2,2H3,(H,22,23,24)/b19-14-

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)=99.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.93349  SlogP: 4.5417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689518  Sterimol/B1: 2.2505  Sterimol/B2: 4.41382  Sterimol/B3: 6.15798
  Sterimol/B4: 6.44317  Sterimol/L: 19.7032 
 
 Surface and Volume Properties
  Accessible surface: 691.363  Positive charged surface: 416.085  Negative charged surface: 275.277  Volume: 361.125
  Hydrophobic surface: 488.87  Hydrophilic surface: 202.493
 
 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.