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PUBCHEM-ZINC02979076

 MMsINC code: MMs02972249
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1ccccc1C)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O5S/c1-16-11-13-18(14-12-16)31(29,30)25(21-10-6-3-7-17(21)2)15-22(26)24-20-9-5-4-8-19(20)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -5.72252  SlogP: 3.83564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116056  Sterimol/B1: 2.9116  Sterimol/B2: 4.75868  Sterimol/B3: 4.9443
  Sterimol/B4: 9.03608  Sterimol/L: 17.8971 
 
 Surface and Volume Properties
  Accessible surface: 674.489  Positive charged surface: 380.949  Negative charged surface: 293.541  Volume: 395.5
  Hydrophobic surface: 519.291  Hydrophilic surface: 155.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02972250
PUBCHEM-ZINC02979076