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PUBCHEM-ZINC05921832

 MMsINC code: MMs03444185
Type: Neutral
Formula: C5H12OS
SMILES:   S(CCOC)CC
InChI:   InChI=1/C5H12OS/c1-3-7-5-4-6-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -1.05227  SlogP: 1.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454394  Sterimol/B1: 2.37554  Sterimol/B2: 2.37601  Sterimol/B3: 2.44159
  Sterimol/B4: 3.01645  Sterimol/L: 12.4305 
 
 Surface and Volume Properties
  Accessible surface: 336.372  Positive charged surface: 270.251  Negative charged surface: 66.1213  Volume: 130.375
  Hydrophobic surface: 270.251  Hydrophilic surface: 66.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.