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ACROSORGANICS-ZINC01870608

 MMsINC code: MMs00012188
Type: Neutral
Formula: C8H8N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1C)cccc2
InChI:   InChI=1/C8H8N2O3S/c1-10-7-5-3-2-4-6(7)9-8(10)14(11,12)13/h2-5H,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -2.3504  SlogP: 0.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344306  Sterimol/B1: 2.16682  Sterimol/B2: 2.51801  Sterimol/B3: 3.31997
  Sterimol/B4: 6.329  Sterimol/L: 11.3404 
 
 Surface and Volume Properties
  Accessible surface: 374.156  Positive charged surface: 196.465  Negative charged surface: 177.692  Volume: 170
  Hydrophobic surface: 231.865  Hydrophilic surface: 142.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00012189
ACROSORGANICS-ZINC01870608