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NCID-ZINC01641213

 MMsINC code: MMs02283216
Type: Neutral
Formula: C4H10O3S
SMILES:   S(OCCO)CCO
InChI:   InChI=1/C4H10O3S/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.187 g/mol  logS: -0.4319  SlogP: -0.3642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997358  Sterimol/B1: 2.41887  Sterimol/B2: 2.65204  Sterimol/B3: 3.33622
  Sterimol/B4: 4.083  Sterimol/L: 10.7543 
 
 Surface and Volume Properties
  Accessible surface: 333.304  Positive charged surface: 253.141  Negative charged surface: 80.1636  Volume: 125.875
  Hydrophobic surface: 187.038  Hydrophilic surface: 146.266
 
 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: no related molecules available.