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ALFAAESAR-ZINC00082393

 MMsINC code: MMs00019507
Type: Neutral
Formula: C6H5BrO3S
SMILES:   Brc1csc(C(OC)=O)c1O
InChI:   InChI=1/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.073 g/mol  logS: -2.30172  SlogP: 2.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194623  Sterimol/B1: 2.31671  Sterimol/B2: 2.42481  Sterimol/B3: 3.82176
  Sterimol/B4: 3.98504  Sterimol/L: 11.9817 
 
 Surface and Volume Properties
  Accessible surface: 362.224  Positive charged surface: 163.223  Negative charged surface: 199.001  Volume: 159.875
  Hydrophobic surface: 284.428  Hydrophilic surface: 77.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.