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KEYORGANICS-ZINC01399829

 MMsINC code: MMs02105736
Type: Neutral
Formula: C7H6Br2O3S
SMILES:   Brc1cc(Br)cc(S(=O)(=O)C)c1O
InChI:   InChI=1/C7H6Br2O3S/c1-13(11,12)6-3-4(8)2-5(9)7(6)10/h2-3,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.996 g/mol  logS: -3.3444  SlogP: 2.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107824  Sterimol/B1: 2.41161  Sterimol/B2: 4.40499  Sterimol/B3: 4.61768
  Sterimol/B4: 5.2474  Sterimol/L: 10.7717 
 
 Surface and Volume Properties
  Accessible surface: 406.114  Positive charged surface: 103.723  Negative charged surface: 302.391  Volume: 199.5
  Hydrophobic surface: 315.49  Hydrophilic surface: 90.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.