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PUBCHEM-ZINC06458428

 MMsINC code: MMs03744937
Type: Tautomer
Formula: C24H29N3O6S
SMILES:   s1cccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C(OCC
)=O
InChI:   InChI=1/C24H29N3O6S/c1-4-33-24(31)19-14(2)17(15(3)25-19)21(28)18-20(16-6-5-13-34-16)27(23(30)22(18)29)8-7-26-9-11-32-12-10-26/h5-6,13,20,25,29H,4,7-12H2,1-3H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.577 g/mol  logS: -3.63758  SlogP: 2.87574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131578  Sterimol/B1: 2.33195  Sterimol/B2: 3.85886  Sterimol/B3: 5.60206
  Sterimol/B4: 10.0342  Sterimol/L: 17.886 
 
 Surface and Volume Properties
  Accessible surface: 728.684  Positive charged surface: 515.734  Negative charged surface: 212.95  Volume: 447
  Hydrophobic surface: 531.125  Hydrophilic surface: 197.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs03744936
PUBCHEM-ZINC06458428