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PUBCHEM-ZINC06078021

 MMsINC code: MMs03530912
Type: Neutral
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.963 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: 0.139588  Sterimol/B1: 4.0813  Sterimol/B2: 4.74659  Sterimol/B3: 5.51568
  Sterimol/B4: 7.86105  Sterimol/L: 16.2662 
 
 Surface and Volume Properties
  Accessible surface: 683.125  Positive charged surface: 323.368  Negative charged surface: 359.757  Volume: 391.5
  Hydrophobic surface: 508.077  Hydrophilic surface: 175.048
 
 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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Ions/Tautomers related molecules


MMs03530913
PUBCHEM-ZINC06078021