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PUBCHEM-ZINC05160423

 MMsINC code: MMs03216048
Type: Neutral
Formula: C5H7NO2S
SMILES:   S1CC(NC(=O)C)C1=O
InChI:   InChI=1/C5H7NO2S/c1-3(7)6-4-2-9-5(4)8/h4H,2H2,1H3,(H,6,7)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -1.2985  SlogP: -0.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134331  Sterimol/B1: 2.94432  Sterimol/B2: 3.05479  Sterimol/B3: 3.24934
  Sterimol/B4: 4.25976  Sterimol/L: 10.1904 
 
 Surface and Volume Properties
  Accessible surface: 314.124  Positive charged surface: 114.768  Negative charged surface: 147.507  Volume: 124.75
  Hydrophobic surface: 137.65  Hydrophilic surface: 176.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.