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ENAMINE-ZINC03886919

 MMsINC code: MMs01528220
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(cc([N+](=O)[O-])c1C)C
InChI:   InChI=1/C15H14N2O6S/c1-9-7-13(17(20)21)10(2)14(8-9)24(22,23)16-12-6-4-3-5-11(12)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)=96.2 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: 0.150737  Sterimol/B1: 2.32908  Sterimol/B2: 3.86807  Sterimol/B3: 4.87549
  Sterimol/B4: 7.34922  Sterimol/L: 13.6173 
 
 Surface and Volume Properties
  Accessible surface: 525.52  Positive charged surface: 242.254  Negative charged surface: 283.266  Volume: 285.125
  Hydrophobic surface: 303.116  Hydrophilic surface: 222.404
 
 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


MMs01528221
ENAMINE-ZINC03886919