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PUBCHEM-ZINC05887830

 MMsINC code: MMs03429978
Type: Neutral
Formula: C5H12OS
SMILES:   SC(CCO)CC
InChI:   InChI=1/C5H12OS/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -1.10721  SlogP: 1.0772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136546  Sterimol/B1: 2.46258  Sterimol/B2: 2.87853  Sterimol/B3: 3.26442
  Sterimol/B4: 4.16364  Sterimol/L: 10.6634 
 
 Surface and Volume Properties
  Accessible surface: 309.343  Positive charged surface: 216.989  Negative charged surface: 92.3545  Volume: 127.875
  Hydrophobic surface: 193.353  Hydrophilic surface: 115.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.