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PUBCHEM-ZINC01116130

 MMsINC code: MMs02772982
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H14N2O5S/c21-20(22)15-8-12-18(13-9-15)26(23,24)19-14-6-10-17(11-7-14)25-16-4-2-1-3-5-16/h1-13,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -5.61966  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745711  Sterimol/B1: 3.25023  Sterimol/B2: 4.33532  Sterimol/B3: 5.33548
  Sterimol/B4: 5.48184  Sterimol/L: 17.0864 
 
 Surface and Volume Properties
  Accessible surface: 585.817  Positive charged surface: 267.94  Negative charged surface: 317.877  Volume: 315
  Hydrophobic surface: 423.392  Hydrophilic surface: 162.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.