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ENAMINE-ZINC03436155

 MMsINC code: MMs01440800
Type: Neutral
Formula: C22H21NO4S
SMILES:   S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C22H21NO4S/c24-22(25)19-12-7-13-20(16-19)28(26,27)23-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21,23H,14-15H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=63.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.86586  SlogP: 3.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180958  Sterimol/B1: 2.67937  Sterimol/B2: 3.55138  Sterimol/B3: 6.26327
  Sterimol/B4: 7.96323  Sterimol/L: 15.9204 
 
 Surface and Volume Properties
  Accessible surface: 659.879  Positive charged surface: 351.284  Negative charged surface: 308.595  Volume: 367.5
  Hydrophobic surface: 483.391  Hydrophilic surface: 176.488
 
 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


MMs01440801
ENAMINE-ZINC03436155