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NCID-ZINC01586812

 MMsINC code: MMs02242795
Type: Neutral
Formula: C6H12O2S
SMILES:   S(C(OC(C)(C)C)=O)C
InChI:   InChI=1/C6H12O2S/c1-6(2,3)8-5(7)9-4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -2.02818  SlogP: 2.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159868  Sterimol/B1: 2.14811  Sterimol/B2: 2.37495  Sterimol/B3: 4.36767
  Sterimol/B4: 4.87428  Sterimol/L: 11.1948 
 
 Surface and Volume Properties
  Accessible surface: 340.884  Positive charged surface: 198.686  Negative charged surface: 142.198  Volume: 148.25
  Hydrophobic surface: 216.981  Hydrophilic surface: 123.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.