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PUBCHEM-ZINC05426980

 MMsINC code: MMs03267269
Type: Neutral
Formula: C8H6O4S
SMILES:   Sc1cc(ccc1C(O)=O)C(O)=O
InChI:   InChI=1/C8H6O4S/c9-7(10)4-1-2-5(8(11)12)6(13)3-4/h1-3,13H,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.198 g/mol  logS: -2.34166  SlogP: 1.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102581  Sterimol/B1: 2.2082  Sterimol/B2: 2.56324  Sterimol/B3: 2.58212
  Sterimol/B4: 5.90954  Sterimol/L: 11.5866 
 
 Surface and Volume Properties
  Accessible surface: 353.463  Positive charged surface: 182.041  Negative charged surface: 171.422  Volume: 159.75
  Hydrophobic surface: 130.412  Hydrophilic surface: 223.051
 
 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


MMs03267270
PUBCHEM-ZINC05426980