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ENAMINE-ZINC03884894

 MMsINC code: MMs01526862
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C15H14N2O6S/c1-9-7-11(8-14(10(9)2)17(20)21)24(22,23)16-13-6-4-3-5-12(13)15(18)19/h3-8,16H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -4.44074  SlogP: 2.71064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25118  Sterimol/B1: 2.52746  Sterimol/B2: 3.59644  Sterimol/B3: 5.45318
  Sterimol/B4: 7.28349  Sterimol/L: 11.8416 
 
 Surface and Volume Properties
  Accessible surface: 517.744  Positive charged surface: 246.977  Negative charged surface: 270.767  Volume: 289.125
  Hydrophobic surface: 297.38  Hydrophilic surface: 220.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01526863
ENAMINE-ZINC03884894