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


IBS-ZINC01069326

 MMsINC code: MMs01760686
Type: Neutral
Formula: C18H17BrN2O4S3
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(ccc3C)C)cc2)cc1
InChI:   InChI=1/C18H17BrN2O4S3/c1-12-3-4-13(2)16(11-12)21-27(22,23)15-7-5-14(6-8-15)20-28(24,25)18-10-9-17(19)26-18/h3-11,20-21H,1-2H3

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)=63.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.446 g/mol  logS: -6.70961  SlogP: 4.72904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158726  Sterimol/B1: 2.05553  Sterimol/B2: 4.06066  Sterimol/B3: 5.64882
  Sterimol/B4: 7.76237  Sterimol/L: 16.846 
 
 Surface and Volume Properties
  Accessible surface: 668.686  Positive charged surface: 270.431  Negative charged surface: 398.255  Volume: 382
  Hydrophobic surface: 510.089  Hydrophilic surface: 158.597
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.