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CHEMDIV-ZINC01440682

 MMsINC code: MMs00865787
Type: Neutral
Formula: C22H20N2O5S
SMILES:   S(=O)(=O)(N1CC(CC1=O)c1ccccc1)c1cc(ccc1)C(=O)NCc1occc1
InChI:   InChI=1/C22H20N2O5S/c25-21-13-18(16-6-2-1-3-7-16)15-24(21)30(27,28)20-10-4-8-17(12-20)22(26)23-14-19-9-5-11-29-19/h1-12,18H,13-15H2,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -5.10436  SlogP: 3.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616565  Sterimol/B1: 3.46446  Sterimol/B2: 4.21879  Sterimol/B3: 4.80857
  Sterimol/B4: 6.77299  Sterimol/L: 21.4673 
 
 Surface and Volume Properties
  Accessible surface: 693.478  Positive charged surface: 348.097  Negative charged surface: 345.381  Volume: 379
  Hydrophobic surface: 540.241  Hydrophilic surface: 153.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.