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NCID-ZINC01682819

 MMsINC code: MMs02316466
Type: Neutral
Formula: C6H14O4S
SMILES:   S(=O)(=O)(CC(O)C)CC(O)C
InChI:   InChI=1/C6H14O4S/c1-5(7)3-11(9,10)4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.24 g/mol  logS: 0.04895  SlogP: -0.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772173  Sterimol/B1: 2.17789  Sterimol/B2: 2.775  Sterimol/B3: 3.29518
  Sterimol/B4: 3.83185  Sterimol/L: 12.6135 
 
 Surface and Volume Properties
  Accessible surface: 375.809  Positive charged surface: 251.069  Negative charged surface: 124.739  Volume: 163
  Hydrophobic surface: 198.845  Hydrophilic surface: 176.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.