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ENAMINE-ZINC03452420

 MMsINC code: MMs01451607
Type: Neutral
Formula: C22H16N2O3S
SMILES:   S(C(c1ccccc1)c1ccccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C22H16N2O3S/c1-3-7-15(8-4-1)20(16-9-5-2-6-10-16)28-22-24-23-21(27-22)17-11-12-18-19(13-17)26-14-25-18/h1-13,20H,14H2

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Potential Energy
Epot(MMFF94)=101.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -8.46595  SlogP: 5.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675163  Sterimol/B1: 2.50747  Sterimol/B2: 3.45074  Sterimol/B3: 4.73759
  Sterimol/B4: 7.5914  Sterimol/L: 19.6106 
 
 Surface and Volume Properties
  Accessible surface: 641.896  Positive charged surface: 356.899  Negative charged surface: 284.997  Volume: 354.875
  Hydrophobic surface: 504.165  Hydrophilic surface: 137.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.