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NCID-ZINC01677529

 MMsINC code: MMs02312517
Type: Neutral
Formula: C23H23NO7S2
SMILES:   S(=O)(=O)(NC(Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C23H23NO7S2/c25-23(26)22(24-32(27,28)16-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)31-33(29,30)17-20-9-5-2-6-10-20/h1-14,22,24H,15-17H2,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.569 g/mol  logS: -5.03348  SlogP: 3.24347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491913  Sterimol/B1: 2.28576  Sterimol/B2: 3.40314  Sterimol/B3: 4.67317
  Sterimol/B4: 8.50737  Sterimol/L: 21.574 
 
 Surface and Volume Properties
  Accessible surface: 744.165  Positive charged surface: 378.737  Negative charged surface: 365.428  Volume: 422.875
  Hydrophobic surface: 541.857  Hydrophilic surface: 202.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02312518
NCID-ZINC01677529