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PUBCHEM-ZINC06524379

 MMsINC code: MMs03782447
Type: Neutral
Formula: C6H3Br3O3S
SMILES:   Brc1cc(Br)cc(Br)c1S(O)(=O)=O
InChI:   InChI=1/C6H3Br3O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=20.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.865 g/mol  logS: -4.70612  SlogP: 2.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434904  Sterimol/B1: 2.47607  Sterimol/B2: 3.32638  Sterimol/B3: 3.48165
  Sterimol/B4: 6.47215  Sterimol/L: 11.4414 
 
 Surface and Volume Properties
  Accessible surface: 403.069  Positive charged surface: 70.471  Negative charged surface: 332.598  Volume: 202.25
  Hydrophobic surface: 309.328  Hydrophilic surface: 93.741
 
 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
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Ions/Tautomers related molecules


MMs03782448
PUBCHEM-ZINC06524379