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NCID-ZINC01611273

 MMsINC code: MMs02261950
Type: Neutral
Formula: C5H8OS
SMILES:   S(C(=O)C)CC=C
InChI:   InChI=1/C5H8OS/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.67268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -1.47332  SlogP: 1.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736036  Sterimol/B1: 2.5589  Sterimol/B2: 2.7456  Sterimol/B3: 3.26501
  Sterimol/B4: 3.28646  Sterimol/L: 10.9324 
 
 Surface and Volume Properties
  Accessible surface: 301.505  Positive charged surface: 165.861  Negative charged surface: 135.644  Volume: 118.625
  Hydrophobic surface: 174.668  Hydrophilic surface: 126.837
 
 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.