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APOLLO-ZINC00159998

 MMsINC code: MMs00045636
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1ccc(NN)c1C(OC)=O
InChI:   InChI=1/C6H8N2O2S/c1-10-6(9)5-4(8-7)2-3-11-5/h2-3,8H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.27409  SlogP: 0.8203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168618  Sterimol/B1: 2.35824  Sterimol/B2: 2.3908  Sterimol/B3: 4.03497
  Sterimol/B4: 4.68721  Sterimol/L: 10.74 
 
 Surface and Volume Properties
  Accessible surface: 344.896  Positive charged surface: 212.71  Negative charged surface: 132.186  Volume: 148.25
  Hydrophobic surface: 225.795  Hydrophilic surface: 119.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.