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ALFAAESAR-ZINC04802621

 MMsINC code: MMs00025011
Type: Neutral
Formula: C5H10OS
SMILES:   SC(C(=O)C)CC
InChI:   InChI=1/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -1.44669  SlogP: 1.2838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157222  Sterimol/B1: 2.26957  Sterimol/B2: 2.96634  Sterimol/B3: 2.98206
  Sterimol/B4: 4.81264  Sterimol/L: 9.11167 
 
 Surface and Volume Properties
  Accessible surface: 297.425  Positive charged surface: 172.896  Negative charged surface: 124.529  Volume: 121
  Hydrophobic surface: 194.855  Hydrophilic surface: 102.57
 
 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.