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ALFAAESAR-ZINC00159923

 MMsINC code: MMs00020412
Type: Neutral
Formula: C5H6N2OS
SMILES:   s1ccc(N)c1C(=O)N
InChI:   InChI=1/C5H6N2OS/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.38851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -1.16455  SlogP: 0.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.08162e-07  Sterimol/B1: 2.18496  Sterimol/B2: 2.18504  Sterimol/B3: 3.85801
  Sterimol/B4: 4.11622  Sterimol/L: 9.35618 
 
 Surface and Volume Properties
  Accessible surface: 296.1  Positive charged surface: 157.252  Negative charged surface: 138.848  Volume: 121
  Hydrophobic surface: 142.381  Hydrophilic surface: 153.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.