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PUBCHEM-ZINC04659194

 MMsINC code: MMs03148683
Type: Neutral
Formula: C15H16O3S
SMILES:   S(Oc1cc(ccc1C)C)(=O)(=O)c1ccccc1C
InChI:   InChI=1/C15H16O3S/c1-11-8-9-12(2)14(10-11)18-19(16,17)15-7-5-4-6-13(15)3/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -4.27707  SlogP: 3.37956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14637  Sterimol/B1: 2.11555  Sterimol/B2: 2.5174  Sterimol/B3: 4.5599
  Sterimol/B4: 7.85839  Sterimol/L: 12.0323 
 
 Surface and Volume Properties
  Accessible surface: 469.977  Positive charged surface: 257.913  Negative charged surface: 212.064  Volume: 260
  Hydrophobic surface: 422.202  Hydrophilic surface: 47.775
 
 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.