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NCID-ZINC01677529

 MMsINC code: MMs02312518
Type: Ionized
Formula: C23H22NO7S2-
SMILES:   S(=O)(=O)(NC(Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1)C(=O)[O-])Cc1ccc
cc1
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)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.561 g/mol  logS: -5.29393  SlogP: 1.90877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0563201  Sterimol/B1: 2.44832  Sterimol/B2: 3.97567  Sterimol/B3: 4.97787
  Sterimol/B4: 7.97055  Sterimol/L: 22.1371 
 
 Surface and Volume Properties
  Accessible surface: 742.592  Positive charged surface: 357.613  Negative charged surface: 384.979  Volume: 423.875
  Hydrophobic surface: 542.115  Hydrophilic surface: 200.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02312517
NCID-ZINC01677529