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PUBCHEM-ZINC02897056

 MMsINC code: MMs02955878
Type: Neutral
Formula: C13H9Br3O4S
SMILES:   Brc1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H9Br3O4S/c1-19-9-2-4-10(5-3-9)21(17,18)20-13-11(15)6-8(14)7-12(13)16/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=96.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.989 g/mol  logS: -6.80376  SlogP: 4.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862797  Sterimol/B1: 3.16589  Sterimol/B2: 4.30383  Sterimol/B3: 4.47572
  Sterimol/B4: 7.12886  Sterimol/L: 13.5754 
 
 Surface and Volume Properties
  Accessible surface: 526.991  Positive charged surface: 183.827  Negative charged surface: 343.165  Volume: 305.25
  Hydrophobic surface: 459.994  Hydrophilic surface: 66.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.