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ALFAAESAR-ZINC05225816

 MMsINC code: MMs00025508
Type: Neutral
Formula: C5H10O2S
SMILES:   S(C(C(OC)=O)C)C
InChI:   InChI=1/C5H10O2S/c1-4(8-3)5(6)7-2/h4H,1-3H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -1.3178  SlogP: 0.9109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077823  Sterimol/B1: 2.14737  Sterimol/B2: 2.87651  Sterimol/B3: 2.9262
  Sterimol/B4: 4.74303  Sterimol/L: 10.9752 
 
 Surface and Volume Properties
  Accessible surface: 323.578  Positive charged surface: 214.669  Negative charged surface: 108.909  Volume: 130.875
  Hydrophobic surface: 230.441  Hydrophilic surface: 93.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.