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CHEMBLOCK-ZINC04354022

 MMsINC code: MMs00548614
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H14N2O5S/c21-20(22)15-5-4-8-18(13-15)26(23,24)19-14-9-11-17(12-10-14)25-16-6-2-1-3-7-16/h1-13,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5251 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: 0.0887157  Sterimol/B1: 3.6939  Sterimol/B2: 4.47827  Sterimol/B3: 4.71008
  Sterimol/B4: 4.75164  Sterimol/L: 17.3178 
 
 Surface and Volume Properties
  Accessible surface: 585.816  Positive charged surface: 269.679  Negative charged surface: 316.137  Volume: 314.5
  Hydrophobic surface: 423.745  Hydrophilic surface: 162.071
 
 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.