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


PUBCHEM-ZINC01212666

 MMsINC code: MMs02788888
Type: Neutral
Formula: C16H11BrClNO3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3c2cccc3)cc1
InChI:   InChI=1/C16H11BrClNO3S/c17-10-5-7-11(8-6-10)23(21,22)19-15-9-14(18)16(20)13-4-2-1-3-12(13)15/h1-9,19-20H

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)=70.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.691 g/mol  logS: -6.38733  SlogP: 4.7621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314493  Sterimol/B1: 2.55033  Sterimol/B2: 5.08392  Sterimol/B3: 5.3743
  Sterimol/B4: 8.37496  Sterimol/L: 12.4114 
 
 Surface and Volume Properties
  Accessible surface: 540.152  Positive charged surface: 189.908  Negative charged surface: 342.397  Volume: 308.5
  Hydrophobic surface: 425.77  Hydrophilic surface: 114.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.