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PUBCHEM-ZINC02999835

 MMsINC code: MMs02977926
Type: Neutral
Formula: C24H22N2O5S
SMILES:   S1(=O)(=O)N=C(NCC(OC(=O)c2ccc(cc2)C)COc2ccccc2)c2c1cccc2
InChI:   InChI=1/C24H22N2O5S/c1-17-11-13-18(14-12-17)24(27)31-20(16-30-19-7-3-2-4-8-19)15-25-23-21-9-5-6-10-22(21)32(28,29)26-23/h2-14,20H,15-16H2,1H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -6.52194  SlogP: 3.33812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12386  Sterimol/B1: 2.24375  Sterimol/B2: 3.00071  Sterimol/B3: 5.48793
  Sterimol/B4: 13.2828  Sterimol/L: 17.9787 
 
 Surface and Volume Properties
  Accessible surface: 762.755  Positive charged surface: 395.432  Negative charged surface: 367.323  Volume: 411.5
  Hydrophobic surface: 627.584  Hydrophilic surface: 135.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.