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


IBS-ZINC05246720

 MMsINC code: MMs01934242
Type: Tautomer
Formula: C22H17NO4S
SMILES:   S1(=O)(=O)N(Cc2ccccc2)C(C(=O)c2ccccc2)=C(O)c2c1cccc2
InChI:   InChI=1/C22H17NO4S/c24-21(17-11-5-2-6-12-17)20-22(25)18-13-7-8-14-19(18)28(26,27)23(20)15-16-9-3-1-4-10-16/h1-14,25H,15H2

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)=114.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.447 g/mol  logS: -5.53344  SlogP: 4.267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300563  Sterimol/B1: 2.33511  Sterimol/B2: 2.4375  Sterimol/B3: 6.74928
  Sterimol/B4: 8.46729  Sterimol/L: 14.1987 
 
 Surface and Volume Properties
  Accessible surface: 576.947  Positive charged surface: 291.957  Negative charged surface: 284.989  Volume: 349.5
  Hydrophobic surface: 465.537  Hydrophilic surface: 111.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01934241
IBS-ZINC05246720