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MAYBRIDGE-ZINC04367411

MMsINC code: MMs02171673

Type: Neutral
Formula: C21H12O5S
SMILES:   S(=O)(c1ccccc1C(O)=O)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H12O5S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)27(26)16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.388 g/mol  logS: -5.96843  SlogP: 3.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100848  Sterimol/B1: 3.44394  Sterimol/B2: 4.26637  Sterimol/B3: 4.46293
  Sterimol/B4: 5.97354  Sterimol/L: 16.4902 
 
 Surface and Volume Properties
  Accessible surface: 557.726  Positive charged surface: 288.632  Negative charged surface: 269.094  Volume: 323.5
  Hydrophobic surface: 396.489  Hydrophilic surface: 161.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02171674
MAYBRIDGE-ZINC04367411