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ALFAAESAR-ZINC01850593

 MMsINC code: MMs00022272
Type: Neutral
Formula: C5H10OS
SMILES:   S(C(CC=O)C)C
InChI:   InChI=1/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.8241  SlogP: 1.3269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125849  Sterimol/B1: 2.1864  Sterimol/B2: 2.71047  Sterimol/B3: 3.00878
  Sterimol/B4: 5.16189  Sterimol/L: 9.56962 
 
 Surface and Volume Properties
  Accessible surface: 298.424  Positive charged surface: 181.424  Negative charged surface: 117  Volume: 121.375
  Hydrophobic surface: 187.352  Hydrophilic surface: 111.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.