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PUBCHEM-ZINC00990804

 MMsINC code: MMs02751181
Type: Neutral
Formula: C18H18BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)N2CCCCC2)cc1C(Oc1ccccc1)=O
InChI:   InChI=1/C18H18BrNO4S/c19-17-10-9-15(25(22,23)20-11-5-2-6-12-20)13-16(17)18(21)24-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2

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Potential Energy
Epot(MMFF94)=72.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.315 g/mol  logS: -5.25704  SlogP: 3.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723069  Sterimol/B1: 3.32032  Sterimol/B2: 3.52536  Sterimol/B3: 4.45869
  Sterimol/B4: 7.8139  Sterimol/L: 16.7348 
 
 Surface and Volume Properties
  Accessible surface: 618.674  Positive charged surface: 332.473  Negative charged surface: 286.201  Volume: 340.625
  Hydrophobic surface: 547.745  Hydrophilic surface: 70.929
 
 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.