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PUBCHEM-ZINC06547806

 MMsINC code: MMs03790986
Type: Neutral
Formula: C17H18BrNO5S
SMILES:   Brc1ccc(S(=O)(=O)NC(C(O)c2ccccc2)C(OCC)=O)cc1
InChI:   InChI=1/C17H18BrNO5S/c1-2-24-17(21)15(16(20)12-6-4-3-5-7-12)19-25(22,23)14-10-8-13(18)9-11-14/h3-11,15-16,19-20H,2H2,1H3/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=60.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.303 g/mol  logS: -4.61399  SlogP: 2.4882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147718  Sterimol/B1: 2.1675  Sterimol/B2: 3.78228  Sterimol/B3: 3.79744
  Sterimol/B4: 9.27978  Sterimol/L: 16.1199 
 
 Surface and Volume Properties
  Accessible surface: 602.546  Positive charged surface: 292.276  Negative charged surface: 310.269  Volume: 344
  Hydrophobic surface: 472.8  Hydrophilic surface: 129.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.