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APOLLO-ZINC00105372

 MMsINC code: MMs00042756
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1cc(nc1CC(=O)N)C
InChI:   InChI=1/C6H8N2OS/c1-4-3-10-6(8-4)2-5(7)9/h3H,2H2,1H3,(H2,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6911 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: 0.0832871  Sterimol/B1: 2.23058  Sterimol/B2: 2.96273  Sterimol/B3: 3.31907
  Sterimol/B4: 5.11001  Sterimol/L: 11.1908 
 
 Surface and Volume Properties
  Accessible surface: 341.396  Positive charged surface: 202.586  Negative charged surface: 138.81  Volume: 140.625
  Hydrophobic surface: 223.178  Hydrophilic surface: 118.218
 
 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.