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PUBCHEM-ZINC06594620

 MMsINC code: MMs03813010
Type: Neutral
Formula: C15H14O4S
SMILES:   S(=O)(=O)(\C=C\C(OCC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H14O4S/c1-2-19-15(16)9-10-20(17,18)14-8-7-12-5-3-4-6-13(12)11-14/h3-11H,2H2,1H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.339 g/mol  logS: -4.4114  SlogP: 2.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650489  Sterimol/B1: 3.05864  Sterimol/B2: 3.40023  Sterimol/B3: 4.45355
  Sterimol/B4: 6.70728  Sterimol/L: 16.4729 
 
 Surface and Volume Properties
  Accessible surface: 529.602  Positive charged surface: 273.773  Negative charged surface: 245.84  Volume: 262.875
  Hydrophobic surface: 403.232  Hydrophilic surface: 126.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.