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ENAMINE-ZINC02848290

 MMsINC code: MMs01287933
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C19H23NO4S/c1-14-11-15(2)19(16(3)12-14)25(23,24)20(13-18(21)22)10-9-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=94.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -3.91851  SlogP: 2.92983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118599  Sterimol/B1: 2.5453  Sterimol/B2: 2.5541  Sterimol/B3: 5.61198
  Sterimol/B4: 7.84454  Sterimol/L: 15.8198 
 
 Surface and Volume Properties
  Accessible surface: 580.858  Positive charged surface: 341.869  Negative charged surface: 238.988  Volume: 340.125
  Hydrophobic surface: 465.153  Hydrophilic surface: 115.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01287934
ENAMINE-ZINC02848290