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FRINTON-ZINC06130091

 MMsINC code: MMs01728203
Type: Neutral
Formula: C5H10O3S
SMILES:   SCCC(OCCO)=O
InChI:   InChI=1/C5H10O3S/c6-2-3-8-5(7)1-4-9/h6,9H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.198 g/mol  logS: -0.66655  SlogP: -0.1582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478345  Sterimol/B1: 2.45966  Sterimol/B2: 2.53158  Sterimol/B3: 2.78183
  Sterimol/B4: 3.79276  Sterimol/L: 12.2354 
 
 Surface and Volume Properties
  Accessible surface: 351.287  Positive charged surface: 243.739  Negative charged surface: 107.548  Volume: 139
  Hydrophobic surface: 204.76  Hydrophilic surface: 146.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.