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NCID-ZINC01688639

 MMsINC code: MMs02321256
Type: Neutral
Formula: C5H7NOS
SMILES:   s1cc([n+]([O-])c1C)C
InChI:   InChI=1/C5H7NOS/c1-4-3-8-5(2)6(4)7/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.89348  SlogP: 0.99834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470125  Sterimol/B1: 2.37429  Sterimol/B2: 2.51224  Sterimol/B3: 3.06118
  Sterimol/B4: 4.74736  Sterimol/L: 9.35799 
 
 Surface and Volume Properties
  Accessible surface: 295.481  Positive charged surface: 133.533  Negative charged surface: 161.948  Volume: 119.625
  Hydrophobic surface: 247.948  Hydrophilic surface: 47.533
 
 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.