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ENAMINE-ZINC01208719

 MMsINC code: MMs01239087
Type: Neutral
Formula: C17H14BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c(oc(C)c3C(=O)C)cc2)cc1
InChI:   InChI=1/C17H14BrNO4S/c1-10(20)17-11(2)23-16-8-5-13(9-15(16)17)19-24(21,22)14-6-3-12(18)4-7-14/h3-9,19H,1-2H3

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Potential Energy
Epot(MMFF94)=56.2461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.272 g/mol  logS: -6.2081  SlogP: 4.50712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223363  Sterimol/B1: 2.72284  Sterimol/B2: 4.87353  Sterimol/B3: 5.55697
  Sterimol/B4: 6.10041  Sterimol/L: 13.4802 
 
 Surface and Volume Properties
  Accessible surface: 589.089  Positive charged surface: 254.116  Negative charged surface: 331.066  Volume: 318.25
  Hydrophobic surface: 463.429  Hydrophilic surface: 125.66
 
 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.