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PUBCHEM-ZINC06706587

 MMsINC code: MMs03843552
Type: Neutral
Formula: C5H10OS
SMILES:   SCCCCC=O
InChI:   InChI=1/C5H10OS/c6-4-2-1-3-5-7/h4,7H,1-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.12064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.89701  SlogP: 1.2854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848276  Sterimol/B1: 2.32138  Sterimol/B2: 2.53186  Sterimol/B3: 2.60711
  Sterimol/B4: 3.20965  Sterimol/L: 11.3646 
 
 Surface and Volume Properties
  Accessible surface: 309.613  Positive charged surface: 202.733  Negative charged surface: 106.88  Volume: 122.5
  Hydrophobic surface: 191.48  Hydrophilic surface: 118.133
 
 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.