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NCID-ZINC01672950

 MMsINC code: MMs02308972
Type: Neutral
Formula: C10H9NO6S2
SMILES:   S(O)(=O)(=O)c1cc2cc(S(O)(=O)=O)ccc2cc1N
InChI:   InChI=1/C10H9NO6S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.315 g/mol  logS: -3.08378  SlogP: -0.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286154  Sterimol/B1: 2.55454  Sterimol/B2: 2.56387  Sterimol/B3: 3.4412
  Sterimol/B4: 6.50922  Sterimol/L: 13.2986 
 
 Surface and Volume Properties
  Accessible surface: 449.59  Positive charged surface: 181.159  Negative charged surface: 257.36  Volume: 218.75
  Hydrophobic surface: 169.326  Hydrophilic surface: 280.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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


MMs02308973
NCID-ZINC01672950