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ENAMINE-ZINC05127019

 MMsINC code: MMs01590439
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1Oc1ccccc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C19H16N2O6S/c1-26-19-12-11-15(13-17(19)21(22)23)28(24,25)20-16-9-5-6-10-18(16)27-14-7-3-2-4-8-14/h2-13,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.148 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: 0.181965  Sterimol/B1: 2.39302  Sterimol/B2: 4.12955  Sterimol/B3: 5.99103
  Sterimol/B4: 8.27879  Sterimol/L: 14.9541 
 
 Surface and Volume Properties
  Accessible surface: 613.633  Positive charged surface: 323.779  Negative charged surface: 289.853  Volume: 342.125
  Hydrophobic surface: 458.812  Hydrophilic surface: 154.821
 
 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.