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NCID-ZINC01602460

 MMsINC code: MMs02255308
Type: Neutral
Formula: C5H10OS
SMILES:   S(CCC=O)CC
InChI:   InChI=1/C5H10OS/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.01812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.8241  SlogP: 1.3285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633751  Sterimol/B1: 2.585  Sterimol/B2: 2.59186  Sterimol/B3: 2.67596
  Sterimol/B4: 2.97095  Sterimol/L: 11.5419 
 
 Surface and Volume Properties
  Accessible surface: 313.681  Positive charged surface: 215.046  Negative charged surface: 98.6353  Volume: 124.625
  Hydrophobic surface: 195.788  Hydrophilic surface: 117.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.