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ASINEX-ZINC01196005

 MMsINC code: MMs00230713
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H16N2O6S/c1-26-16-6-2-14(3-7-16)20-28(24,25)19-12-10-18(11-13-19)27-17-8-4-15(5-9-17)21(22)23/h2-13,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -5.67004  SlogP: 4.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128675  Sterimol/B1: 2.51653  Sterimol/B2: 3.98937  Sterimol/B3: 4.41528
  Sterimol/B4: 10.1982  Sterimol/L: 13.7955 
 
 Surface and Volume Properties
  Accessible surface: 629.691  Positive charged surface: 327.695  Negative charged surface: 301.996  Volume: 342.5
  Hydrophobic surface: 458.557  Hydrophilic surface: 171.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.