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


NCID-ZINC01558257

 MMsINC code: MMs02221284
Type: Neutral
Formula: C5H5BrN2O2S
SMILES:   Brc1cnc(S(=O)(=O)C)nc1
InChI:   InChI=1/C5H5BrN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3

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)=61.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.077 g/mol  logS: -2.12056  SlogP: 0.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121564  Sterimol/B1: 2.04412  Sterimol/B2: 3.62177  Sterimol/B3: 3.62382
  Sterimol/B4: 4.09129  Sterimol/L: 11.7316 
 
 Surface and Volume Properties
  Accessible surface: 356.577  Positive charged surface: 155.532  Negative charged surface: 201.044  Volume: 156.625
  Hydrophobic surface: 258.682  Hydrophilic surface: 97.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.