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PUBCHEM-ZINC06709768

 MMsINC code: MMs03845390
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S(=O)(=O)(NC(C(O)c1ccc(N)cc1)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O5S/c1-3-25-18(22)16(17(21)13-6-8-14(19)9-7-13)20-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,20-21H,3,19H2,1-2H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -3.7184  SlogP: 1.61632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127223  Sterimol/B1: 2.23032  Sterimol/B2: 4.51283  Sterimol/B3: 6.03178
  Sterimol/B4: 6.87996  Sterimol/L: 14.7608 
 
 Surface and Volume Properties
  Accessible surface: 599.559  Positive charged surface: 349.521  Negative charged surface: 250.038  Volume: 342.5
  Hydrophobic surface: 388.894  Hydrophilic surface: 210.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.