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ALFAAESAR-ZINC02169669

 MMsINC code: MMs00022834
Type: Neutral
Formula: C7H5Br3O2S
SMILES:   BrC(Br)(Br)S(=O)(=O)c1ccccc1
InChI:   InChI=1/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.893 g/mol  logS: -4.97404  SlogP: 3.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150147  Sterimol/B1: 3.60693  Sterimol/B2: 3.65418  Sterimol/B3: 3.77046
  Sterimol/B4: 3.77194  Sterimol/L: 11.896 
 
 Surface and Volume Properties
  Accessible surface: 402.839  Positive charged surface: 86.6541  Negative charged surface: 316.185  Volume: 220
  Hydrophobic surface: 158.966  Hydrophilic surface: 243.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.