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PUBCHEM-ZINC06483077

 MMsINC code: MMs03759453
Type: Neutral
Formula: C5H10O3S
SMILES:   S(=O)(CCCC(O)=O)C
InChI:   InChI=1/C5H10O3S/c1-9(8)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.45838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.198 g/mol  logS: 0.06928  SlogP: 0.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506726  Sterimol/B1: 2.58471  Sterimol/B2: 2.6745  Sterimol/B3: 2.70223
  Sterimol/B4: 3.81999  Sterimol/L: 12.2924 
 
 Surface and Volume Properties
  Accessible surface: 335.894  Positive charged surface: 220.146  Negative charged surface: 115.749  Volume: 134.625
  Hydrophobic surface: 202.675  Hydrophilic surface: 133.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03759454
PUBCHEM-ZINC06483077