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PUBCHEM-ZINC06116126

 MMsINC code: MMs03545011
Type: Neutral
Formula: C12H8BrClO3S
SMILES:   Brc1cc(Cl)ccc1OS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H8BrClO3S/c13-11-8-9(14)6-7-12(11)17-18(15,16)10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.616 g/mol  logS: -5.30689  SlogP: 3.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104076  Sterimol/B1: 3.12639  Sterimol/B2: 3.25606  Sterimol/B3: 4.21576
  Sterimol/B4: 6.35933  Sterimol/L: 12.5195 
 
 Surface and Volume Properties
  Accessible surface: 442.228  Positive charged surface: 159.523  Negative charged surface: 282.706  Volume: 243.5
  Hydrophobic surface: 373.146  Hydrophilic surface: 69.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.