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SIAL-ZINC04772974

 MMsINC code: MMs03924925
Type: Neutral
Formula: C10H14O5S2
SMILES:   S(CC(C)C)c1cc(S(O)(=O)=O)c(O)cc1O
InChI:   InChI=1/C10H14O5S2/c1-6(2)5-16-9-4-10(17(13,14)15)8(12)3-7(9)11/h3-4,6,11-12H,5H2,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.349 g/mol  logS: -2.4632  SlogP: 1.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464091  Sterimol/B1: 2.42321  Sterimol/B2: 3.24643  Sterimol/B3: 4.01264
  Sterimol/B4: 6.71683  Sterimol/L: 12.9865 
 
 Surface and Volume Properties
  Accessible surface: 468.69  Positive charged surface: 260.66  Negative charged surface: 208.029  Volume: 228.75
  Hydrophobic surface: 205.598  Hydrophilic surface: 263.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03924926
SIAL-ZINC04772974