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IBS-ZINC01736447

 MMsINC code: MMs01771916
Type: Neutral
Formula: C5H12O3S
SMILES:   S(=O)(=O)(CC(O)C)CC
InChI:   InChI=1/C5H12O3S/c1-3-9(7,8)4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.31389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.214 g/mol  logS: -0.15359  SlogP: -0.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103849  Sterimol/B1: 2.93621  Sterimol/B2: 3.09764  Sterimol/B3: 3.51025
  Sterimol/B4: 3.59204  Sterimol/L: 11.3051 
 
 Surface and Volume Properties
  Accessible surface: 330.944  Positive charged surface: 205.668  Negative charged surface: 125.276  Volume: 138.75
  Hydrophobic surface: 190.657  Hydrophilic surface: 140.287
 
 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.