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PUBCHEM-ZINC02472294

 MMsINC code: MMs02888656
Type: Ionized
Formula: C22H17N4O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccc([N
+](=O)[O-])cc2)cc1
InChI:   InChI=1/C22H18N4O6S/c23-33(31,32)19-12-8-17(9-13-19)24-22(28)20(25-21(27)16-4-2-1-3-5-16)14-15-6-10-18(11-7-15)26(29)30/h1-14H,(H4,23,24,25,27,28,31,32)/p-1/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.466 g/mol  logS: -6.90794  SlogP: 2.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737746  Sterimol/B1: 3.50298  Sterimol/B2: 3.86396  Sterimol/B3: 6.0282
  Sterimol/B4: 8.64165  Sterimol/L: 18.6155 
 
 Surface and Volume Properties
  Accessible surface: 728.268  Positive charged surface: 309.876  Negative charged surface: 418.392  Volume: 401.25
  Hydrophobic surface: 479.348  Hydrophilic surface: 248.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02888655
PUBCHEM-ZINC02472294