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PUBCHEM-ZINC02379148

 MMsINC code: MMs02885799
Type: Neutral
Formula: C6H5NO2S
SMILES:   Sc1cccnc1C(O)=O
InChI:   InChI=1/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.177 g/mol  logS: -1.26704  SlogP: 1.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220305  Sterimol/B1: 2.28602  Sterimol/B2: 2.55861  Sterimol/B3: 3.59129
  Sterimol/B4: 4.96381  Sterimol/L: 9.72242 
 
 Surface and Volume Properties
  Accessible surface: 314.163  Positive charged surface: 182.084  Negative charged surface: 132.078  Volume: 130
  Hydrophobic surface: 158.409  Hydrophilic surface: 155.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02885800
PUBCHEM-ZINC02379148