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PUBCHEM-ZINC04168093

 MMsINC code: MMs03095599
Type: Neutral
Formula: C17H19NO5S
SMILES:   S(=O)(=O)(N(OCc1ccccc1)C(C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO5S/c1-13-8-10-16(11-9-13)24(21,22)18(14(2)17(19)20)23-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.407 g/mol  logS: -3.9363  SlogP: 2.85702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149148  Sterimol/B1: 2.31103  Sterimol/B2: 2.35575  Sterimol/B3: 6.01004
  Sterimol/B4: 8.58961  Sterimol/L: 14.2041 
 
 Surface and Volume Properties
  Accessible surface: 552.635  Positive charged surface: 295.212  Negative charged surface: 257.424  Volume: 317.75
  Hydrophobic surface: 411.753  Hydrophilic surface: 140.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03095600
PUBCHEM-ZINC04168093