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NCID-ZINC01736416

 MMsINC code: MMs02357928
Type: Neutral
Formula: C5H12OS
SMILES:   S(CC(O)C)CC
InChI:   InChI=1/C5H12OS/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7473 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: 0.077918  Sterimol/B1: 2.86212  Sterimol/B2: 3.02797  Sterimol/B3: 3.1538
  Sterimol/B4: 3.27221  Sterimol/L: 11.3409 
 
 Surface and Volume Properties
  Accessible surface: 320.825  Positive charged surface: 229.383  Negative charged surface: 91.4421  Volume: 130.625
  Hydrophobic surface: 204.263  Hydrophilic surface: 116.562
 
 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.