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


PUBCHEM-ZINC00337031

 MMsINC code: MMs02658090
Type: Neutral
Formula: C9H5BrN2OS
SMILES:   Brc1cc2nc3SCC(=O)n3c2cc1
InChI:   InChI=1/C9H5BrN2OS/c10-5-1-2-7-6(3-5)11-9-12(7)8(13)4-14-9/h1-3H,4H2

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)=31.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.122 g/mol  logS: -4.94827  SlogP: 2.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012276  Sterimol/B1: 2.38061  Sterimol/B2: 2.38249  Sterimol/B3: 2.58797
  Sterimol/B4: 5.07722  Sterimol/L: 12.659 
 
 Surface and Volume Properties
  Accessible surface: 390.163  Positive charged surface: 143.681  Negative charged surface: 246.482  Volume: 191.875
  Hydrophobic surface: 255.662  Hydrophilic surface: 134.501
 
 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.