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ENAMINE-ZINC03886499

 MMsINC code: MMs01527926
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H12N2O6S/c1-9-2-7-12(8-13(9)16(19)20)23(21,22)15-11-5-3-10(4-6-11)14(17)18/h2-8,15H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.96682  SlogP: 2.40222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166188  Sterimol/B1: 2.38269  Sterimol/B2: 3.88363  Sterimol/B3: 4.27386
  Sterimol/B4: 7.81663  Sterimol/L: 14.2335 
 
 Surface and Volume Properties
  Accessible surface: 521.681  Positive charged surface: 240.422  Negative charged surface: 281.259  Volume: 272.625
  Hydrophobic surface: 272.057  Hydrophilic surface: 249.624
 
 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


MMs01527927
ENAMINE-ZINC03886499