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APOLLO-ZINC00083098

 MMsINC code: MMs00042475
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1cc(nc1N)C(OCC)=O
InChI:   InChI=1/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.43899  SlogP: 0.902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020453  Sterimol/B1: 2.375  Sterimol/B2: 2.37548  Sterimol/B3: 2.76281
  Sterimol/B4: 5.41716  Sterimol/L: 11.9079 
 
 Surface and Volume Properties
  Accessible surface: 359.048  Positive charged surface: 215.696  Negative charged surface: 143.352  Volume: 151.125
  Hydrophobic surface: 199.967  Hydrophilic surface: 159.081
 
 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.