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NCID-ZINC01596064

 MMsINC code: MMs02250202
Type: Neutral
Formula: C4H8O2S
SMILES:   S(=O)(=O)(CC=C)C
InChI:   InChI=1/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: -0.19794  SlogP: 0.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141694  Sterimol/B1: 2.57241  Sterimol/B2: 3.10496  Sterimol/B3: 3.64617
  Sterimol/B4: 4.04159  Sterimol/L: 9.84536 
 
 Surface and Volume Properties
  Accessible surface: 286.638  Positive charged surface: 151.301  Negative charged surface: 135.337  Volume: 110.375
  Hydrophobic surface: 171.87  Hydrophilic surface: 114.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.