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ACROSORGANICS-ZINC04261905

 MMsINC code: MMs00016999
Type: Neutral
Formula: C6H5NO7S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1O)(O)(=O)=O
InChI:   InChI=1/C6H5NO7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.172 g/mol  logS: -1.99601  SlogP: -0.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658016  Sterimol/B1: 2.67428  Sterimol/B2: 2.73689  Sterimol/B3: 3.08148
  Sterimol/B4: 5.04332  Sterimol/L: 11.9233 
 
 Surface and Volume Properties
  Accessible surface: 362.236  Positive charged surface: 133.405  Negative charged surface: 228.831  Volume: 159.25
  Hydrophobic surface: 115.579  Hydrophilic surface: 246.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00017000
ACROSORGANICS-ZINC04261905