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ALFAAESAR-ZINC00166060

 MMsINC code: MMs00020588
Type: Neutral
Formula: C5H5NS2
SMILES:   s1cccc1C(=S)N
InChI:   InChI=1/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -2.49706  SlogP: 1.3823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267433  Sterimol/B1: 2.1181  Sterimol/B2: 3.22255  Sterimol/B3: 3.78542
  Sterimol/B4: 4.11349  Sterimol/L: 9.27322 
 
 Surface and Volume Properties
  Accessible surface: 301.388  Positive charged surface: 114.227  Negative charged surface: 187.161  Volume: 123.875
  Hydrophobic surface: 167.602  Hydrophilic surface: 133.786
 
 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.