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NCID-ZINC04522406

 MMsINC code: MMs02389123
Type: Neutral
Formula: C22H18N2O7S2
SMILES:   S(=O)(=O)(CC)c1cc2c(cc1)C(=O)c1c(C2=O)c(Nc2ccccc2)cc(S(O)(=O
)=O)c1N
InChI:   InChI=1/C22H18N2O7S2/c1-2-32(27,28)13-8-9-14-15(10-13)22(26)18-16(24-12-6-4-3-5-7-12)11-17(33(29,30)31)20(23)19(18)21(14)25/h3-11,24H,2,23H2,1H3,(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.525 g/mol  logS: -5.74417  SlogP: 2.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835936  Sterimol/B1: 2.50619  Sterimol/B2: 5.45507  Sterimol/B3: 5.86613
  Sterimol/B4: 7.17795  Sterimol/L: 17.7899 
 
 Surface and Volume Properties
  Accessible surface: 685.608  Positive charged surface: 361.562  Negative charged surface: 324.046  Volume: 393.125
  Hydrophobic surface: 395.737  Hydrophilic surface: 289.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0
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Ions/Tautomers related molecules


MMs02389124
NCID-ZINC04522406