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NCID-ZINC01671163

 MMsINC code: MMs02307132
Type: Neutral
Formula: C5H6N2OS
SMILES:   s1cc(nc1)CC(=O)N
InChI:   InChI=1/C5H6N2OS/c6-5(8)1-4-2-9-3-7-4/h2-3H,1H2,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -0.72102  SlogP: 0.17087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716686  Sterimol/B1: 2.32413  Sterimol/B2: 2.49221  Sterimol/B3: 3.35925
  Sterimol/B4: 4.58101  Sterimol/L: 10.2056 
 
 Surface and Volume Properties
  Accessible surface: 302.897  Positive charged surface: 183.241  Negative charged surface: 119.657  Volume: 123.25
  Hydrophobic surface: 158.468  Hydrophilic surface: 144.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.