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PUBCHEM-ZINC05929344

 MMsINC code: MMs03448339
Type: Neutral
Formula: C13H16O4S
SMILES:   S(=O)(=O)(C1(CCCC1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H16O4S/c1-10-4-6-11(7-5-10)18(16,17)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -2.95125  SlogP: 2.16612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113708  Sterimol/B1: 2.88388  Sterimol/B2: 3.38642  Sterimol/B3: 4.56441
  Sterimol/B4: 4.66633  Sterimol/L: 13.3343 
 
 Surface and Volume Properties
  Accessible surface: 445.439  Positive charged surface: 255.984  Negative charged surface: 189.455  Volume: 239.375
  Hydrophobic surface: 334.954  Hydrophilic surface: 110.485
 
 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


MMs03448340
PUBCHEM-ZINC05929344