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ENAMINE-ZINC03526775

 MMsINC code: MMs01491949
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C16H16N2O5S/c1-2-23-14-7-9-15(10-8-14)24(21,22)18-17-11-12-3-5-13(6-4-12)16(19)20/h3-11,18H,2H2,1H3,(H,19,20)/b17-11+

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Potential Energy
Epot(MMFF94)=94.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -3.85963  SlogP: 2.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649266  Sterimol/B1: 2.42361  Sterimol/B2: 2.68136  Sterimol/B3: 4.79195
  Sterimol/B4: 9.72524  Sterimol/L: 16.1385 
 
 Surface and Volume Properties
  Accessible surface: 603.953  Positive charged surface: 342.164  Negative charged surface: 261.79  Volume: 305.875
  Hydrophobic surface: 367.159  Hydrophilic surface: 236.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01491950
ENAMINE-ZINC03526775