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PUBCHEM-ZINC01605288

 MMsINC code: MMs02815962
Type: Neutral
Formula: C4H6N2S2
SMILES:   s1c(SC)cnc1N
InChI:   InChI=1/C4H6N2S2/c1-7-3-2-6-4(5)8-3/h2H,1H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.36071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.238 g/mol  logS: -1.90979  SlogP: 1.4472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186893  Sterimol/B1: 2.37503  Sterimol/B2: 2.37508  Sterimol/B3: 2.58821
  Sterimol/B4: 4.7332  Sterimol/L: 10.7302 
 
 Surface and Volume Properties
  Accessible surface: 307.299  Positive charged surface: 179.437  Negative charged surface: 127.862  Volume: 125.625
  Hydrophobic surface: 162.96  Hydrophilic surface: 144.339
 
 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.