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


CHEMDIV-ZINC06895934

 MMsINC code: MMs01058138
Type: Neutral
Formula: C13H12BrNO2S
SMILES:   Brc1cc(ccc1)CNCc1sc(cc1)C(O)=O
InChI:   InChI=1/C13H12BrNO2S/c14-10-3-1-2-9(6-10)7-15-8-11-4-5-12(18-11)13(16)17/h1-6,15H,7-8H2,(H,16,17)

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)=28.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.214 g/mol  logS: -3.91266  SlogP: 4.0314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100919  Sterimol/B1: 2.49164  Sterimol/B2: 3.82788  Sterimol/B3: 4.79632
  Sterimol/B4: 5.55703  Sterimol/L: 15.3074 
 
 Surface and Volume Properties
  Accessible surface: 529.638  Positive charged surface: 239.058  Negative charged surface: 290.581  Volume: 262.25
  Hydrophobic surface: 401.094  Hydrophilic surface: 128.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.