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CHEMSTAR-ZINC03156556

 MMsINC code: MMs01084681
Type: Neutral
Formula: C12H6Br4O3S
SMILES:   Brc1cc(S(=O)c2cc(Br)c(O)c(Br)c2)cc(Br)c1O
InChI:   InChI=1/C12H6Br4O3S/c13-7-1-5(2-8(14)11(7)17)20(19)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

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Potential Energy
Epot(MMFF94)=74.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.859 g/mol  logS: -7.13657  SlogP: 5.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144742  Sterimol/B1: 3.63281  Sterimol/B2: 3.73761  Sterimol/B3: 4.16027
  Sterimol/B4: 6.36403  Sterimol/L: 13.1713 
 
 Surface and Volume Properties
  Accessible surface: 566.468  Positive charged surface: 137.197  Negative charged surface: 429.271  Volume: 313
  Hydrophobic surface: 449.827  Hydrophilic surface: 116.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.