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NCID-ZINC01669824

 MMsINC code: MMs02305904
Type: Neutral
Formula: C24H18N2O6S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)cc2
)c1
InChI:   InChI=1/C24H18N2O6S/c27-22-14-20(33(30,31)32)13-17-12-19(10-11-21(17)22)26-24(29)16-6-8-18(9-7-16)25-23(28)15-4-2-1-3-5-15/h1-14,27H,(H,25,28)(H,26,29)(H,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.482 g/mol  logS: -6.89086  SlogP: 3.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166007  Sterimol/B1: 3.10976  Sterimol/B2: 3.44309  Sterimol/B3: 4.86384
  Sterimol/B4: 4.96375  Sterimol/L: 23.6645 
 
 Surface and Volume Properties
  Accessible surface: 719.079  Positive charged surface: 345.774  Negative charged surface: 362.814  Volume: 395.625
  Hydrophobic surface: 480.836  Hydrophilic surface: 238.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02305905
NCID-ZINC01669824