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CHEMDIV-ZINC00258677

 MMsINC code: MMs00847008
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=45.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.97974  SlogP: 3.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655548  Sterimol/B1: 3.48716  Sterimol/B2: 4.12727  Sterimol/B3: 4.28973
  Sterimol/B4: 5.1824  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 601.288  Positive charged surface: 335.74  Negative charged surface: 265.548  Volume: 324.25
  Hydrophobic surface: 367.069  Hydrophilic surface: 234.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00847009
CHEMDIV-ZINC00258677