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NCID-ZINC01727800

 MMsINC code: MMs02351318
Type: Ionized
Formula: C22H20NO7S2-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])c1ccc(OS(=O)(=O)c2ccc(cc2)C)cc1)c1ccc
(cc1)C
InChI:   InChI=1/C22H21NO7S2/c1-16-3-11-20(12-4-16)31(26,27)23(15-22(24)25)18-7-9-19(10-8-18)30-32(28,29)21-13-5-17(2)6-14-21/h3-14H,15H2,1-2H3,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.534 g/mol  logS: -6.42376  SlogP: 2.01634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240217  Sterimol/B1: 2.36051  Sterimol/B2: 2.81171  Sterimol/B3: 6.05473
  Sterimol/B4: 10.6367  Sterimol/L: 12.7179 
 
 Surface and Volume Properties
  Accessible surface: 632.748  Positive charged surface: 302.786  Negative charged surface: 329.962  Volume: 408.625
  Hydrophobic surface: 418.007  Hydrophilic surface: 214.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02351317
NCID-ZINC01727800