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CHEMSTAR-ZINC01593824

 MMsINC code: MMs01078899
Type: Neutral
Formula: C6H8N2O3S
SMILES:   S(O)(=O)(=O)c1cc(N)c(N)cc1
InChI:   InChI=1/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.207 g/mol  logS: -0.87671  SlogP: -0.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03756  Sterimol/B1: 2.57342  Sterimol/B2: 2.70308  Sterimol/B3: 3.01102
  Sterimol/B4: 5.47271  Sterimol/L: 10.6051 
 
 Surface and Volume Properties
  Accessible surface: 341.273  Positive charged surface: 180.225  Negative charged surface: 161.048  Volume: 147
  Hydrophobic surface: 113.736  Hydrophilic surface: 227.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs01078900
CHEMSTAR-ZINC01593824