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PUBCHEM-ZINC01116180

 MMsINC code: MMs02773007
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1Oc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H14N2O5S/c21-20(22)14-10-12-16(13-11-14)26(23,24)19-17-8-4-5-9-18(17)25-15-6-2-1-3-7-15/h1-13,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.844 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: 0.18386  Sterimol/B1: 3.77638  Sterimol/B2: 4.27227  Sterimol/B3: 5.33693
  Sterimol/B4: 6.81195  Sterimol/L: 14.4091 
 
 Surface and Volume Properties
  Accessible surface: 579.751  Positive charged surface: 262.407  Negative charged surface: 317.344  Volume: 316.375
  Hydrophobic surface: 418.087  Hydrophilic surface: 161.664
 
 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.