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PUBCHEM-ZINC04501357

 MMsINC code: MMs03126327
Type: Neutral
Formula: C4H10OS
SMILES:   SC(C(O)C)C
InChI:   InChI=1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.189 g/mol  logS: -1.03088  SlogP: 0.6855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164497  Sterimol/B1: 2.73514  Sterimol/B2: 2.93385  Sterimol/B3: 3.36419
  Sterimol/B4: 4.01073  Sterimol/L: 8.43318 
 
 Surface and Volume Properties
  Accessible surface: 278.631  Positive charged surface: 180.575  Negative charged surface: 98.0559  Volume: 110.375
  Hydrophobic surface: 151.682  Hydrophilic surface: 126.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.