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PUBCHEM-ZINC05921855

 MMsINC code: MMs03444198
Type: Neutral
Formula: C5H10OS
SMILES:   S(CC1OC1)CC
InChI:   InChI=1/C5H10OS/c1-2-7-4-5-3-6-5/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -1.20111  SlogP: 1.1383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532849  Sterimol/B1: 2.49719  Sterimol/B2: 2.74591  Sterimol/B3: 2.94185
  Sterimol/B4: 2.99121  Sterimol/L: 11.3973 
 
 Surface and Volume Properties
  Accessible surface: 315.435  Positive charged surface: 195.228  Negative charged surface: 120.206  Volume: 122.25
  Hydrophobic surface: 233.386  Hydrophilic surface: 82.049
 
 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.