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


NCID-ZINC01659563

 MMsINC code: MMs02297152
Type: Neutral
Formula: C21H16N2O3S
SMILES:   s1cccc1-c1nc2c(nc1Oc1ccc(cc1)CC(OC)=O)cccc2
InChI:   InChI=1/C21H16N2O3S/c1-25-19(24)13-14-8-10-15(11-9-14)26-21-20(18-7-4-12-27-18)22-16-5-2-3-6-17(16)23-21/h2-12H,13H2,1H3

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)=118.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -5.23898  SlogP: 4.86607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428309  Sterimol/B1: 2.75074  Sterimol/B2: 4.39323  Sterimol/B3: 6.70997
  Sterimol/B4: 7.19963  Sterimol/L: 17.7201 
 
 Surface and Volume Properties
  Accessible surface: 647.673  Positive charged surface: 388.101  Negative charged surface: 259.572  Volume: 346.25
  Hydrophobic surface: 576.014  Hydrophilic surface: 71.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.