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ACROSORGANICS-ZINC03860879

 MMsINC code: MMs00015618
Type: Neutral
Formula: C4H8O2S
SMILES:   SCCC(OC)=O
InChI:   InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.20106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: -0.86909  SlogP: 0.4793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053941  Sterimol/B1: 2.37539  Sterimol/B2: 2.37562  Sterimol/B3: 2.87651
  Sterimol/B4: 2.90262  Sterimol/L: 10.9649 
 
 Surface and Volume Properties
  Accessible surface: 300.966  Positive charged surface: 208.394  Negative charged surface: 92.5718  Volume: 113.125
  Hydrophobic surface: 201.413  Hydrophilic surface: 99.553
 
 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.