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


IBS-ZINC01464369

 MMsINC code: MMs01769668
Type: Tautomer
Formula: C21H16N2O3S
SMILES:   s1cccc1/C(/O)=C/1\C(N(C(=O)C\1=O)c1nc(ccc1)C)c1ccccc1
InChI:   InChI=1/C21H16N2O3S/c1-13-7-5-11-16(22-13)23-18(14-8-3-2-4-9-14)17(20(25)21(23)26)19(24)15-10-6-12-27-15/h2-12,18,24H,1H3/b19-17+/t18-/m1/s1

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)=95.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.85964  SlogP: 4.17332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853828  Sterimol/B1: 2.44157  Sterimol/B2: 3.84494  Sterimol/B3: 3.9256
  Sterimol/B4: 8.92668  Sterimol/L: 16.0903 
 
 Surface and Volume Properties
  Accessible surface: 598.922  Positive charged surface: 323.909  Negative charged surface: 275.014  Volume: 341.875
  Hydrophobic surface: 498.963  Hydrophilic surface: 99.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01769666
IBS-ZINC01464369