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PUBCHEM-ZINC05746518

 MMsINC code: MMs03369124
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(C(C[N+](=O)[O-])c1cc(OC)c(O)cc1)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO4S/c1-11-3-6-13(7-4-11)22-16(10-17(19)20)12-5-8-14(18)15(9-12)21-2/h3-9,16,18H,10H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=83.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -5.09724  SlogP: 3.91482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.273989  Sterimol/B1: 4.09084  Sterimol/B2: 4.55291  Sterimol/B3: 4.87936
  Sterimol/B4: 7.72262  Sterimol/L: 12.2226 
 
 Surface and Volume Properties
  Accessible surface: 540.611  Positive charged surface: 304.926  Negative charged surface: 235.684  Volume: 291.5
  Hydrophobic surface: 381.821  Hydrophilic surface: 158.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.