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PUBCHEM-ZINC00495223

 MMsINC code: MMs02692984
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1cc(nc1N)C1CCOCC1
InChI:   InChI=1/C8H12N2OS/c9-8-10-7(5-12-8)6-1-3-11-4-2-6/h5-6H,1-4H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.33466  SlogP: 1.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117342  Sterimol/B1: 2.25096  Sterimol/B2: 2.33707  Sterimol/B3: 4.06084
  Sterimol/B4: 4.72031  Sterimol/L: 11.53 
 
 Surface and Volume Properties
  Accessible surface: 369.33  Positive charged surface: 261.384  Negative charged surface: 107.946  Volume: 171
  Hydrophobic surface: 262.78  Hydrophilic surface: 106.55
 
 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.