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PUBCHEM-ZINC02979918

 MMsINC code: MMs02972783
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(N\N=C\c1cc(OC)c(OCc2cc(ccc2)C(O)=O)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O6S/c1-16-6-9-20(10-7-16)32(28,29)25-24-14-17-8-11-21(22(13-17)30-2)31-15-18-4-3-5-19(12-18)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.82462  SlogP: 3.85962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667698  Sterimol/B1: 2.10843  Sterimol/B2: 2.77602  Sterimol/B3: 6.15662
  Sterimol/B4: 10.1076  Sterimol/L: 20.3006 
 
 Surface and Volume Properties
  Accessible surface: 766.122  Positive charged surface: 452.447  Negative charged surface: 313.675  Volume: 409.875
  Hydrophobic surface: 544.267  Hydrophilic surface: 221.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02972784
PUBCHEM-ZINC02979918