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PUBCHEM-ZINC00168401

 MMsINC code: MMs02636117
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H16N2O4S/c1-10-8-11(2)15(12(3)9-10)16-22(20,21)14-7-5-4-6-13(14)17(18)19/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.63181  SlogP: 3.32086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315511  Sterimol/B1: 2.50068  Sterimol/B2: 4.45705  Sterimol/B3: 4.725
  Sterimol/B4: 6.50331  Sterimol/L: 12.1164 
 
 Surface and Volume Properties
  Accessible surface: 489.083  Positive charged surface: 249.241  Negative charged surface: 239.842  Volume: 280.625
  Hydrophobic surface: 384.114  Hydrophilic surface: 104.969
 
 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.