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PUBCHEM-ZINC01001957

 MMsINC code: MMs02753848
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(=O)(=O)(N\N=C\c1oc(cc1)-c1ccc(cc1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C20H18N2O5S/c1-2-26-20(23)16-10-8-15(9-11-16)19-13-12-17(27-19)14-21-22-28(24,25)18-6-4-3-5-7-18/h3-14,22H,2H2,1H3/b21-14+

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Potential Energy
Epot(MMFF94)=106.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -6.36833  SlogP: 3.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342466  Sterimol/B1: 3.46149  Sterimol/B2: 4.78997  Sterimol/B3: 4.8462
  Sterimol/B4: 6.87211  Sterimol/L: 20.1073 
 
 Surface and Volume Properties
  Accessible surface: 687.843  Positive charged surface: 380.766  Negative charged surface: 307.076  Volume: 360.25
  Hydrophobic surface: 513.92  Hydrophilic surface: 173.923
 
 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.