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PUBCHEM-ZINC05876030

 MMsINC code: MMs03425730
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(C(NC(OCc1ccccc1)=O)CC)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO4S/c1-3-17(24(21,22)16-11-9-14(2)10-12-16)19-18(20)23-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,19,20)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.42649  SlogP: 3.69762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889268  Sterimol/B1: 2.45977  Sterimol/B2: 3.22354  Sterimol/B3: 4.41564
  Sterimol/B4: 10.0973  Sterimol/L: 15.1598 
 
 Surface and Volume Properties
  Accessible surface: 587.664  Positive charged surface: 341.795  Negative charged surface: 245.869  Volume: 329.25
  Hydrophobic surface: 473.703  Hydrophilic surface: 113.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.