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ALFAAESAR-ZINC01596246

 MMsINC code: MMs00021441
Type: Neutral
Formula: C5H12OS
SMILES:   S(C(C)C)CCO
InChI:   InChI=1/C5H12OS/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -1.0343  SlogP: 1.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823192  Sterimol/B1: 2.50832  Sterimol/B2: 2.74164  Sterimol/B3: 2.9702
  Sterimol/B4: 4.31676  Sterimol/L: 11.0242 
 
 Surface and Volume Properties
  Accessible surface: 317.178  Positive charged surface: 227.911  Negative charged surface: 89.2673  Volume: 128.5
  Hydrophobic surface: 195.37  Hydrophilic surface: 121.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.