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PUBCHEM-ZINC05167233

 MMsINC code: MMs03219477
Type: Neutral
Formula: C13H16O4S
SMILES:   S(Cc1occc1)C1(OC(CC1=O)(C(=O)C)C)C
InChI:   InChI=1/C13H16O4S/c1-9(14)12(2)7-11(15)13(3,17-12)18-8-10-5-4-6-16-10/h4-6H,7-8H2,1-3H3/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -3.65573  SlogP: 2.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111271  Sterimol/B1: 2.433  Sterimol/B2: 2.73031  Sterimol/B3: 4.45098
  Sterimol/B4: 7.17619  Sterimol/L: 13.8886 
 
 Surface and Volume Properties
  Accessible surface: 483.012  Positive charged surface: 243.264  Negative charged surface: 239.748  Volume: 248.25
  Hydrophobic surface: 335.007  Hydrophilic surface: 148.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.