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PUBCHEM-ZINC00180268

 MMsINC code: MMs02636923
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O6S/c1-9-2-3-10(14(17)18)8-13(9)15-23(21,22)12-6-4-11(5-7-12)16(19)20/h2-8,15H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=65.5022 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: 0.271315  Sterimol/B1: 2.22241  Sterimol/B2: 2.75931  Sterimol/B3: 6.07232
  Sterimol/B4: 8.16786  Sterimol/L: 12.7055 
 
 Surface and Volume Properties
  Accessible surface: 515.357  Positive charged surface: 221.738  Negative charged surface: 293.618  Volume: 270.75
  Hydrophobic surface: 265.016  Hydrophilic surface: 250.341
 
 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


MMs02636924
PUBCHEM-ZINC00180268