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CHEMBLOCK-ZINC02142303

 MMsINC code: MMs00529598
Type: Neutral
Formula: C14H11BrO5S
SMILES:   Brc1cc(ccc1OS(=O)(=O)c1ccc(OC)cc1)C=O
InChI:   InChI=1/C14H11BrO5S/c1-19-11-3-5-12(6-4-11)21(17,18)20-14-7-2-10(9-16)8-13(14)15/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=103.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.207 g/mol  logS: -4.62909  SlogP: 3.0379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771829  Sterimol/B1: 3.06402  Sterimol/B2: 3.19803  Sterimol/B3: 4.45018
  Sterimol/B4: 7.93944  Sterimol/L: 13.2158 
 
 Surface and Volume Properties
  Accessible surface: 487.714  Positive charged surface: 256.507  Negative charged surface: 231.207  Volume: 273
  Hydrophobic surface: 345.703  Hydrophilic surface: 142.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.