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MAYBRIDGE-ZINC00172832

MMsINC code: MMs02146859

Type: Neutral
Formula: C15H12O3S
SMILES:   S(C)c1ccccc1C(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C15H12O3S/c1-19-13-9-5-4-8-12(13)14(16)10-6-2-3-7-11(10)15(17)18/h2-9H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.324 g/mol  logS: -4.44849  SlogP: 3.3377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201755  Sterimol/B1: 2.58491  Sterimol/B2: 3.45343  Sterimol/B3: 4.88781
  Sterimol/B4: 5.282  Sterimol/L: 13.3786 
 
 Surface and Volume Properties
  Accessible surface: 468.857  Positive charged surface: 248.645  Negative charged surface: 220.212  Volume: 248.875
  Hydrophobic surface: 342.757  Hydrophilic surface: 126.1
 
 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


MMs02146860
MAYBRIDGE-ZINC00172832