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PUBCHEM-ZINC05783274

 MMsINC code: MMs03384245
Type: Neutral
Formula: C5H7NS
SMILES:   s1c(cnc1C)C
InChI:   InChI=1/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.184 g/mol  logS: -0.56019  SlogP: 1.75994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412157  Sterimol/B1: 2.51212  Sterimol/B2: 2.51343  Sterimol/B3: 3.04811
  Sterimol/B4: 3.92316  Sterimol/L: 9.42297 
 
 Surface and Volume Properties
  Accessible surface: 285.455  Positive charged surface: 173.568  Negative charged surface: 111.887  Volume: 112.875
  Hydrophobic surface: 271.252  Hydrophilic surface: 14.203
 
 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.