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ASINEX-ZINC00574159

 MMsINC code: MMs00140169
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1c(cnc1N)CC(OC)=O
InChI:   InChI=1/C6H8N2O2S/c1-10-5(9)2-4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.17325  SlogP: 0.44077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752467  Sterimol/B1: 2.49049  Sterimol/B2: 2.70161  Sterimol/B3: 3.61642
  Sterimol/B4: 4.23312  Sterimol/L: 12.5732 
 
 Surface and Volume Properties
  Accessible surface: 355.802  Positive charged surface: 257.221  Negative charged surface: 98.581  Volume: 149.125
  Hydrophobic surface: 217.62  Hydrophilic surface: 138.182
 
 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.