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NCID-ZINC01760713

 MMsINC code: MMs02367127
Type: Neutral
Formula: C14H14O4S
SMILES:   S(=O)(=O)(c1ccc(cc1O)C)c1cc(C)c(O)cc1
InChI:   InChI=1/C14H14O4S/c1-9-3-6-14(13(16)7-9)19(17,18)11-4-5-12(15)10(2)8-11/h3-8,15-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -3.25992  SlogP: 2.54744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140887  Sterimol/B1: 2.36629  Sterimol/B2: 3.95338  Sterimol/B3: 4.44482
  Sterimol/B4: 5.94809  Sterimol/L: 14.059 
 
 Surface and Volume Properties
  Accessible surface: 478.473  Positive charged surface: 256.773  Negative charged surface: 221.7  Volume: 249.25
  Hydrophobic surface: 353.054  Hydrophilic surface: 125.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.