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


MAYBRIDGE-ZINC04277256

 MMsINC code: MMs02162721
Type: Neutral
Formula: C5H4BrNOS
SMILES:   BrCC(=O)c1sccn1
InChI:   InChI=1/C5H4BrNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2

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)=27.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.063 g/mol  logS: -1.48477  SlogP: 1.7207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0229559  Sterimol/B1: 2.37433  Sterimol/B2: 2.37476  Sterimol/B3: 2.40487
  Sterimol/B4: 4.60847  Sterimol/L: 11.4307 
 
 Surface and Volume Properties
  Accessible surface: 331.294  Positive charged surface: 130.53  Negative charged surface: 200.764  Volume: 139.375
  Hydrophobic surface: 184.245  Hydrophilic surface: 147.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.