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ASINEX-ZINC04414569

 MMsINC code: MMs00334844
Type: Neutral
Formula: C6H10N2S
SMILES:   s1c(C)c(nc1N)CC
InChI:   InChI=1/C6H10N2S/c1-3-5-4(2)9-6(7)8-5/h3H2,1-2H3,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.18189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.226 g/mol  logS: -1.40568  SlogP: 1.59609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104602  Sterimol/B1: 2.17611  Sterimol/B2: 2.18317  Sterimol/B3: 3.45017
  Sterimol/B4: 5.79172  Sterimol/L: 9.80987 
 
 Surface and Volume Properties
  Accessible surface: 326.024  Positive charged surface: 212.775  Negative charged surface: 113.249  Volume: 138.875
  Hydrophobic surface: 211.456  Hydrophilic surface: 114.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.