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ACROSORGANICS-ZINC01648147

 MMsINC code: MMs00010162
Type: Neutral
Formula: C10H9NO7S2
SMILES:   S(O)(=O)(=O)c1cc(N)c2c(c1)cc(S(O)(=O)=O)cc2O
InChI:   InChI=1/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.314 g/mol  logS: -2.72183  SlogP: -0.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371443  Sterimol/B1: 2.79577  Sterimol/B2: 2.96622  Sterimol/B3: 3.32353
  Sterimol/B4: 6.13182  Sterimol/L: 13.2866 
 
 Surface and Volume Properties
  Accessible surface: 459.516  Positive charged surface: 197.502  Negative charged surface: 251.2  Volume: 226.5
  Hydrophobic surface: 137.734  Hydrophilic surface: 321.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  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


MMs00010163
ACROSORGANICS-ZINC01648147