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PUBCHEM-ZINC01845740

 MMsINC code: MMs02823867
Type: Neutral
Formula: C3H7NOS
SMILES:   SCCC(=O)N
InChI:   InChI=1/C3H7NOS/c4-3(5)1-2-6/h6H,1-2H2,(H2,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.86291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.161 g/mol  logS: -0.73948  SlogP: -0.2084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609724  Sterimol/B1: 2.37501  Sterimol/B2: 2.37532  Sterimol/B3: 2.48261
  Sterimol/B4: 3.87694  Sterimol/L: 9.57881 
 
 Surface and Volume Properties
  Accessible surface: 270.527  Positive charged surface: 170.855  Negative charged surface: 99.6719  Volume: 97.625
  Hydrophobic surface: 105.655  Hydrophilic surface: 164.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.