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ALFAAESAR-ZINC01605395

 MMsINC code: MMs00021481
Type: Neutral
Formula: C4H6N2S
SMILES:   s1c(cnc1N)C
InChI:   InChI=1/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.99895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.172 g/mol  logS: -0.89052  SlogP: 1.03372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242189  Sterimol/B1: 2.19185  Sterimol/B2: 2.51213  Sterimol/B3: 3.09278
  Sterimol/B4: 3.89801  Sterimol/L: 9.27011 
 
 Surface and Volume Properties
  Accessible surface: 273.224  Positive charged surface: 174.172  Negative charged surface: 99.0527  Volume: 104.125
  Hydrophobic surface: 176.475  Hydrophilic surface: 96.749
 
 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.