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PUBCHEM-ZINC01415100

 MMsINC code: MMs02803375
Type: Neutral
Formula: C4H6N4OS
SMILES:   s1cc(nc1NN)C(=O)N
InChI:   InChI=1/C4H6N4OS/c5-3(9)2-1-10-4(7-2)8-6/h1H,6H2,(H2,5,9)(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.185 g/mol  logS: -0.9621  SlogP: -0.4724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047411  Sterimol/B1: 2.13723  Sterimol/B2: 2.23277  Sterimol/B3: 2.33971
  Sterimol/B4: 4.98906  Sterimol/L: 10.6707 
 
 Surface and Volume Properties
  Accessible surface: 317.749  Positive charged surface: 183.476  Negative charged surface: 134.273  Volume: 129.5
  Hydrophobic surface: 89.1314  Hydrophilic surface: 228.6176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.