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PUBCHEM-ZINC05592420

 MMsINC code: MMs03316535
Type: Neutral
Formula: C16H18BrNO4S
SMILES:   Brc1cc(cc(OC)c1OCCCC)-c1sc(C(O)=O)c(n1)C
InChI:   InChI=1/C16H18BrNO4S/c1-4-5-6-22-13-11(17)7-10(8-12(13)21-3)15-18-9(2)14(23-15)16(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=66.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.293 g/mol  logS: -5.61123  SlogP: 4.76672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235818  Sterimol/B1: 2.59243  Sterimol/B2: 3.77152  Sterimol/B3: 4.73736
  Sterimol/B4: 6.17095  Sterimol/L: 18.7535 
 
 Surface and Volume Properties
  Accessible surface: 618.543  Positive charged surface: 370.061  Negative charged surface: 248.483  Volume: 328.125
  Hydrophobic surface: 480.802  Hydrophilic surface: 137.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03316536
PUBCHEM-ZINC05592420