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PUBCHEM-ZINC03750867

MMsINC code: MMs03070089

Type: Ionized
Formula: C16H15O4S-
SMILES:   S(=O)(=O)(Cc1ccccc1)c1ccc(cc1CC(=O)[O-])C
InChI:   InChI=1/C16H16O4S/c1-12-7-8-15(14(9-12)10-16(17)18)21(19,20)11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -4.05871  SlogP: 1.52769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494738  Sterimol/B1: 2.54203  Sterimol/B2: 3.32656  Sterimol/B3: 4.20964
  Sterimol/B4: 6.51134  Sterimol/L: 15.5681 
 
 Surface and Volume Properties
  Accessible surface: 525.531  Positive charged surface: 248.319  Negative charged surface: 277.212  Volume: 278.75
  Hydrophobic surface: 394.765  Hydrophilic surface: 130.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03070088
PUBCHEM-ZINC03750867