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


IBS-ZINC00548876

 MMsINC code: MMs01753437
Type: Ionized
Formula: C13H9BrNO3S-
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc(cc1C(=O)[O-])C
InChI:   InChI=1/C13H10BrNO3S/c1-7-6-10(13(17)18)12(19-7)15-11(16)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16)(H,17,18)/p-1

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)=33.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.189 g/mol  logS: -4.95351  SlogP: 2.43482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153559  Sterimol/B1: 2.46778  Sterimol/B2: 2.65377  Sterimol/B3: 2.71741
  Sterimol/B4: 6.51007  Sterimol/L: 16.4386 
 
 Surface and Volume Properties
  Accessible surface: 500.8  Positive charged surface: 193.74  Negative charged surface: 307.06  Volume: 258.375
  Hydrophobic surface: 383.347  Hydrophilic surface: 117.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01753436
IBS-ZINC00548876