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PUBCHEM-ZINC05601926

 MMsINC code: MMs03320991
Type: Neutral
Formula: C5H10N2OS
SMILES:   S(CCC(=O)C)C(N)=N
InChI:   InChI=1/C5H10N2OS/c1-4(8)2-3-9-5(6)7/h2-3H2,1H3,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.214 g/mol  logS: -1.33833  SlogP: 0.59217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297419  Sterimol/B1: 2.37558  Sterimol/B2: 2.51208  Sterimol/B3: 3.15858
  Sterimol/B4: 3.40838  Sterimol/L: 12.0887 
 
 Surface and Volume Properties
  Accessible surface: 340.467  Positive charged surface: 208.451  Negative charged surface: 132.016  Volume: 140
  Hydrophobic surface: 145.385  Hydrophilic surface: 195.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.