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PUBCHEM-ZINC02031988

 MMsINC code: MMs02859073
Type: Neutral
Formula: C7H16O3S
SMILES:   S(=O)(=O)(C(C)(C)C)C(CO)C
InChI:   InChI=1/C7H16O3S/c1-6(5-8)11(9,10)7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.268 g/mol  logS: -0.80801  SlogP: 0.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22329  Sterimol/B1: 2.03325  Sterimol/B2: 3.55233  Sterimol/B3: 3.82377
  Sterimol/B4: 5.46875  Sterimol/L: 10.997 
 
 Surface and Volume Properties
  Accessible surface: 353.334  Positive charged surface: 224.161  Negative charged surface: 129.173  Volume: 168.25
  Hydrophobic surface: 190.113  Hydrophilic surface: 163.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.