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ENAMINE-ZINC01782998

 MMsINC code: MMs01244251
Type: Neutral
Formula: C8H7BrO3S
SMILES:   Brc1ccc(OS(=O)(=O)C=C)cc1
InChI:   InChI=1/C8H7BrO3S/c1-2-13(10,11)12-8-5-3-7(9)4-6-8/h2-6H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.111 g/mol  logS: -3.01172  SlogP: 2.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054059  Sterimol/B1: 2.81397  Sterimol/B2: 3.0455  Sterimol/B3: 3.2153
  Sterimol/B4: 4.6309  Sterimol/L: 12.4769 
 
 Surface and Volume Properties
  Accessible surface: 390.799  Positive charged surface: 129.707  Negative charged surface: 261.092  Volume: 184.875
  Hydrophobic surface: 276.105  Hydrophilic surface: 114.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.