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NCID-ZINC01682807

 MMsINC code: MMs02316456
Type: Neutral
Formula: C4H10OS
SMILES:   S(CC(O)C)C
InChI:   InChI=1/C4H10OS/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.189 g/mol  logS: -0.70709  SlogP: 0.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875957  Sterimol/B1: 2.40355  Sterimol/B2: 2.56671  Sterimol/B3: 2.90174
  Sterimol/B4: 3.99047  Sterimol/L: 10.0997 
 
 Surface and Volume Properties
  Accessible surface: 294.187  Positive charged surface: 191.914  Negative charged surface: 102.273  Volume: 111.625
  Hydrophobic surface: 188.9  Hydrophilic surface: 105.287
 
 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.