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


PUBCHEM-ZINC01148435

 MMsINC code: MMs02779374
Type: Neutral
Formula: C15H15BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)NCC(=O)Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C15H15BrN2O3S/c1-11-3-2-4-13(9-11)18-15(19)10-17-22(20,21)14-7-5-12(16)6-8-14/h2-9,17H,10H2,1H3,(H,18,19)

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)=50.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.266 g/mol  logS: -4.7836  SlogP: 2.67452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527945  Sterimol/B1: 3.54602  Sterimol/B2: 3.55217  Sterimol/B3: 3.94954
  Sterimol/B4: 6.79474  Sterimol/L: 17.0738 
 
 Surface and Volume Properties
  Accessible surface: 581.147  Positive charged surface: 270.215  Negative charged surface: 310.932  Volume: 305.5
  Hydrophobic surface: 453.391  Hydrophilic surface: 127.756
 
 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.