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PUBCHEM-ZINC06078021

 MMsINC code: MMs03530913
Type: Tautomer
Formula: C23H19N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1N\C=C/1\CCc2c(cccc2)C\1=O)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C23H19N3O5S/c27-23-17(10-9-16-5-1-2-6-20(16)23)15-24-21-7-3-4-8-22(21)25-32(30,31)19-13-11-18(12-14-19)26(28)29/h1-8,11-15,24-25H,9-10H2/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.487 g/mol  logS: -6.39406  SlogP: 4.52047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123164  Sterimol/B1: 5.00254  Sterimol/B2: 5.04769  Sterimol/B3: 5.28575
  Sterimol/B4: 7.0483  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 676.905  Positive charged surface: 310.638  Negative charged surface: 366.267  Volume: 390.25
  Hydrophobic surface: 485.035  Hydrophilic surface: 191.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs03530912
PUBCHEM-ZINC06078021