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


PUBCHEM-ZINC04582956

 MMsINC code: MMs03137600
Type: Neutral
Formula: C10H7BrO3S
SMILES:   Brc1ccc2c(cccc2)c1S(O)(=O)=O
InChI:   InChI=1/C10H7BrO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,(H,12,13,14)

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)=45.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.133 g/mol  logS: -4.40322  SlogP: 2.2833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287381  Sterimol/B1: 2.44017  Sterimol/B2: 3.35492  Sterimol/B3: 3.5375
  Sterimol/B4: 5.75563  Sterimol/L: 11.1113 
 
 Surface and Volume Properties
  Accessible surface: 395.348  Positive charged surface: 138.632  Negative charged surface: 245.645  Volume: 200.375
  Hydrophobic surface: 298.562  Hydrophilic surface: 96.786
 
 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


MMs03137601
PUBCHEM-ZINC04582956