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PUBCHEM-ZINC02505752

 MMsINC code: MMs02890158
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1cc(nc1C)CC(=O)N
InChI:   InChI=1/C6H8N2OS/c1-4-8-5(3-10-4)2-6(7)9/h3H,2H2,1H3,(H2,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -0.71331  SlogP: 0.47929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600367  Sterimol/B1: 2.17568  Sterimol/B2: 2.86967  Sterimol/B3: 2.90991
  Sterimol/B4: 5.17963  Sterimol/L: 10.905 
 
 Surface and Volume Properties
  Accessible surface: 336.227  Positive charged surface: 199.796  Negative charged surface: 136.431  Volume: 140.375
  Hydrophobic surface: 222.153  Hydrophilic surface: 114.074
 
 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.