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ACROSORGANICS-ZINC06172562

 MMsINC code: MMs00018831
Type: Neutral
Formula: C5H5NO3S
SMILES:   S(O)(=O)(=O)c1cccnc1
InChI:   InChI=1/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.49194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.165 g/mol  logS: -0.17681  SlogP: -0.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644589  Sterimol/B1: 2.65864  Sterimol/B2: 2.7934  Sterimol/B3: 2.79398
  Sterimol/B4: 4.55743  Sterimol/L: 9.83906 
 
 Surface and Volume Properties
  Accessible surface: 301.451  Positive charged surface: 159.02  Negative charged surface: 142.431  Volume: 121.75
  Hydrophobic surface: 164.618  Hydrophilic surface: 136.833
 
 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


MMs00018832
ACROSORGANICS-ZINC06172562