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PUBCHEM-ZINC05421764

 MMsINC code: MMs03264451
Type: Neutral
Formula: C22H18N2O4S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(Nc1ccc(O)cc1)ccc2Nc1ccccc1
InChI:   InChI=1/C22H18N2O4S/c25-17-11-9-16(10-12-17)23-19-13-14-20(24-15-5-2-1-3-6-15)22-18(19)7-4-8-21(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)=159.837 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: 0.0764814  Sterimol/B1: 2.30989  Sterimol/B2: 2.86301  Sterimol/B3: 4.88104
  Sterimol/B4: 10.0196  Sterimol/L: 16.2012 
 
 Surface and Volume Properties
  Accessible surface: 619.174  Positive charged surface: 326.485  Negative charged surface: 283.706  Volume: 357.125
  Hydrophobic surface: 467.075  Hydrophilic surface: 152.099
 
 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


MMs03264452
PUBCHEM-ZINC05421764