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


IBS-ZINC01185470

 MMsINC code: MMs01762295
Type: Neutral
Formula: C21H16N2O5S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C(O)=O)C1=O
InChI:   InChI=1/C21H16N2O5S/c24-18(22-16-11-9-15(10-12-16)20(26)27)13-23-19(25)17(29-21(23)28)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)(H,26,27)/b7-4+,17-8-

Download   format file 
Drug Similarity  |  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)=73.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -5.76977  SlogP: 3.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366159  Sterimol/B1: 3.1625  Sterimol/B2: 4.68704  Sterimol/B3: 4.75766
  Sterimol/B4: 6.17251  Sterimol/L: 21.5166 
 
 Surface and Volume Properties
  Accessible surface: 681.554  Positive charged surface: 334.057  Negative charged surface: 347.497  Volume: 360.25
  Hydrophobic surface: 425.874  Hydrophilic surface: 255.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01762296
IBS-ZINC01185470