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NCID-ZINC01868544

 MMsINC code: MMs02375634
Type: Neutral
Formula: C12H8Br2O3S
SMILES:   Brc1cc(S(=O)c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C12H8Br2O3S/c13-7-1-3-9(15)11(5-7)18(17)12-6-8(14)2-4-10(12)16/h1-6,15-16H

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Potential Energy
Epot(MMFF94)=70.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.067 g/mol  logS: -4.95579  SlogP: 3.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146616  Sterimol/B1: 2.16552  Sterimol/B2: 4.76792  Sterimol/B3: 4.97877
  Sterimol/B4: 5.15219  Sterimol/L: 12.2854 
 
 Surface and Volume Properties
  Accessible surface: 486.475  Positive charged surface: 176.956  Negative charged surface: 309.519  Volume: 262.875
  Hydrophobic surface: 379.921  Hydrophilic surface: 106.554
 
 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: 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.