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ALFAAESAR-ZINC02569756

 MMsINC code: MMs00023916
Type: Neutral
Formula: C4H5NS2
SMILES:   s1cc(nc1S)C
InChI:   InChI=1/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: -2.18762  SlogP: 1.74022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295186  Sterimol/B1: 2.18626  Sterimol/B2: 2.51217  Sterimol/B3: 2.81822
  Sterimol/B4: 4.12993  Sterimol/L: 9.49899 
 
 Surface and Volume Properties
  Accessible surface: 292.623  Positive charged surface: 122.551  Negative charged surface: 170.072  Volume: 111.875
  Hydrophobic surface: 204.974  Hydrophilic surface: 87.649
 
 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.