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ACDBLOCKS-ZINC02505000

 MMsINC code: MMs00000514
Type: Neutral
Formula: C8H6O4S
SMILES:   s1cccc1C=C(C(O)=O)C(O)=O
InChI:   InChI=1/C8H6O4S/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.198 g/mol  logS: -1.6722  SlogP: 1.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540624  Sterimol/B1: 2.48709  Sterimol/B2: 3.53691  Sterimol/B3: 3.64895
  Sterimol/B4: 4.38853  Sterimol/L: 11.6555 
 
 Surface and Volume Properties
  Accessible surface: 359.131  Positive charged surface: 183.518  Negative charged surface: 175.612  Volume: 162.25
  Hydrophobic surface: 191.143  Hydrophilic surface: 167.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00000515
ACDBLOCKS-ZINC02505000