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


CHEMDIV-ZINC02722872

 MMsINC code: MMs00886749
Type: Neutral
Formula: C24H17N3O2S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H17N3O2S/c28-22(26-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17)19-15-18-23(30-19)25-20-13-7-8-14-27(20)24(18)29/h1-15,21H,(H,26,28)

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)=79.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -6.81255  SlogP: 4.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742715  Sterimol/B1: 2.31681  Sterimol/B2: 3.12018  Sterimol/B3: 5.29943
  Sterimol/B4: 9.0865  Sterimol/L: 18.1762 
 
 Surface and Volume Properties
  Accessible surface: 674.668  Positive charged surface: 314.702  Negative charged surface: 359.966  Volume: 377.625
  Hydrophobic surface: 582.042  Hydrophilic surface: 92.626
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.