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ENAMINE-ZINC04486809

 MMsINC code: MMs01542430
Type: Neutral
Formula: C21H17NO5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)c1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C21H17NO5S/c23-20(16-8-3-1-4-9-16)15-27-21(24)17-10-7-11-18(14-17)22-28(25,26)19-12-5-2-6-13-19/h1-14,22H,15H2

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Potential Energy
Epot(MMFF94)=80.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.435 g/mol  logS: -5.5277  SlogP: 3.5271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707473  Sterimol/B1: 3.82559  Sterimol/B2: 4.30753  Sterimol/B3: 4.63643
  Sterimol/B4: 5.89325  Sterimol/L: 18.7897 
 
 Surface and Volume Properties
  Accessible surface: 650.384  Positive charged surface: 330.559  Negative charged surface: 319.825  Volume: 351.125
  Hydrophobic surface: 496.803  Hydrophilic surface: 153.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.