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PUBCHEM-ZINC00113062

 MMsINC code: MMs02633326
Type: Neutral
Formula: C15H22O4S2
SMILES:   S(=O)(=O)(C(C)(C)C)c1c(cccc1SC(C)(C)C)C(O)=O
InChI:   InChI=1/C15H22O4S2/c1-14(2,3)20-11-9-7-8-10(13(16)17)12(11)21(18,19)15(4,5)6/h7-9H,1-6H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.469 g/mol  logS: -4.47963  SlogP: 3.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129656  Sterimol/B1: 2.15658  Sterimol/B2: 4.56728  Sterimol/B3: 5.25971
  Sterimol/B4: 5.63949  Sterimol/L: 12.2639 
 
 Surface and Volume Properties
  Accessible surface: 500.607  Positive charged surface: 303.976  Negative charged surface: 196.631  Volume: 295.25
  Hydrophobic surface: 298.822  Hydrophilic surface: 201.785
 
 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


MMs02633327
PUBCHEM-ZINC00113062