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


CHEMDIV-ZINC00138331

 MMsINC code: MMs00834434
Type: Ionized
Formula: C10H8BrFNO2S-
SMILES:   Brc1cc(ccc1F)C1SCC(N1)C(=O)[O-]
InChI:   InChI=1/C10H9BrFNO2S/c11-6-3-5(1-2-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/p-1/t8-,9+/m1/s1

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)=46.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.147 g/mol  logS: -3.78849  SlogP: 1.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108584  Sterimol/B1: 2.55008  Sterimol/B2: 3.95787  Sterimol/B3: 4.05341
  Sterimol/B4: 6.73122  Sterimol/L: 12.7087 
 
 Surface and Volume Properties
  Accessible surface: 438.931  Positive charged surface: 169.179  Negative charged surface: 269.752  Volume: 218
  Hydrophobic surface: 293.967  Hydrophilic surface: 144.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00834433
CHEMDIV-ZINC00138331