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MAYBRIDGE-ZINC04336020

MMsINC code: MMs02168364

Type: Neutral
Formula: C16H14O4S
SMILES:   S(Cc1ccccc1C(OC)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C16H14O4S/c1-20-16(19)12-7-3-2-6-11(12)10-21-14-9-5-4-8-13(14)15(17)18/h2-9H,10H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -4.52531  SlogP: 3.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185802  Sterimol/B1: 2.23854  Sterimol/B2: 4.39896  Sterimol/B3: 5.39347
  Sterimol/B4: 8.81891  Sterimol/L: 14.0614 
 
 Surface and Volume Properties
  Accessible surface: 528.004  Positive charged surface: 330.197  Negative charged surface: 197.807  Volume: 276.625
  Hydrophobic surface: 401.328  Hydrophilic surface: 126.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02168365
MAYBRIDGE-ZINC04336020