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MDPI-ZINC03848523

 MMsINC code: MMs02181838
Type: Neutral
Formula: C22H18N2O4S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(Nc1cc(O)ccc1)ccc2Nc1ccccc1
InChI:   InChI=1/C22H18N2O4S/c25-17-9-4-8-16(14-17)24-19-12-13-20(23-15-6-2-1-3-7-15)22-18(19)10-5-11-21(22)29(26,27)28/h1-14,23-25H,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.19152  SlogP: 4.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949643  Sterimol/B1: 2.29106  Sterimol/B2: 2.88783  Sterimol/B3: 5.37604
  Sterimol/B4: 9.9444  Sterimol/L: 15.4272 
 
 Surface and Volume Properties
  Accessible surface: 618.997  Positive charged surface: 324.007  Negative charged surface: 286.611  Volume: 354.625
  Hydrophobic surface: 465.919  Hydrophilic surface: 153.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02181839
MDPI-ZINC03848523