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PUBCHEM-ZINC02872107

 MMsINC code: MMs02949164
Type: Neutral
Formula: C18H15N3O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCc1occc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H15N3O6S/c22-18(19-12-14-4-3-11-27-14)16-5-1-2-6-17(16)20-28(25,26)15-9-7-13(8-10-15)21(23)24/h1-11,20H,12H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.399 g/mol  logS: -5.50255  SlogP: 3.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165434  Sterimol/B1: 2.47395  Sterimol/B2: 2.5367  Sterimol/B3: 7.23398
  Sterimol/B4: 8.96041  Sterimol/L: 15.8601 
 
 Surface and Volume Properties
  Accessible surface: 619.53  Positive charged surface: 273.817  Negative charged surface: 345.713  Volume: 333.75
  Hydrophobic surface: 418.638  Hydrophilic surface: 200.892
 
 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: no related molecules available.