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


ASINEX-ZINC00887978

 MMsINC code: MMs00208733
Type: Neutral
Formula: C21H16BrNO5S
SMILES:   Brc1ccc(cc1)C(=O)c1cc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)c(cc1)C
InChI:   InChI=1/C21H16BrNO5S/c1-13-2-3-16(20(24)14-4-8-17(22)9-5-14)12-19(13)29(27,28)23-18-10-6-15(7-11-18)21(25)26/h2-12,23H,1H3,(H,25,26)

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)=101.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.331 g/mol  logS: -6.33979  SlogP: 4.48752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109455  Sterimol/B1: 2.42112  Sterimol/B2: 3.15041  Sterimol/B3: 5.4081
  Sterimol/B4: 10.0955  Sterimol/L: 16.7582 
 
 Surface and Volume Properties
  Accessible surface: 659.18  Positive charged surface: 288.795  Negative charged surface: 370.385  Volume: 376.75
  Hydrophobic surface: 456.709  Hydrophilic surface: 202.471
 
 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


MMs00208734
ASINEX-ZINC00887978