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PUBCHEM-ZINC02501876

 MMsINC code: MMs02889834
Type: Tautomer
Formula: C24H20N2O4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccc(OCC=C)cc1
InChI:   InChI=1/C24H20N2O4S/c1-2-12-30-18-9-7-17(8-10-18)21-20(22(27)19-6-4-13-31-19)23(28)24(29)26(21)15-16-5-3-11-25-14-16/h2-11,13-14,21,27H,1,12,15H2/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.72564  SlogP: 4.6917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141408  Sterimol/B1: 3.8567  Sterimol/B2: 4.95559  Sterimol/B3: 5.18433
  Sterimol/B4: 9.44435  Sterimol/L: 17.0796 
 
 Surface and Volume Properties
  Accessible surface: 693.837  Positive charged surface: 397.867  Negative charged surface: 295.97  Volume: 400.375
  Hydrophobic surface: 518.803  Hydrophilic surface: 175.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02889831
PUBCHEM-ZINC02501876