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PUBCHEM-ZINC05734781

 MMsINC code: MMs03364966
Type: Neutral
Formula: C5H10O2S
SMILES:   S(C(CC(O)=O)C)C
InChI:   InChI=1/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.41141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -0.78739  SlogP: 1.2126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944372  Sterimol/B1: 2.26664  Sterimol/B2: 2.68182  Sterimol/B3: 3.08799
  Sterimol/B4: 5.1321  Sterimol/L: 9.7994 
 
 Surface and Volume Properties
  Accessible surface: 312.161  Positive charged surface: 189.532  Negative charged surface: 122.63  Volume: 129.25
  Hydrophobic surface: 171.777  Hydrophilic surface: 140.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03364967
PUBCHEM-ZINC05734781