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NCID-ZINC01714720

 MMsINC code: MMs02340813
Type: Neutral
Formula: C7H5NO6S3
SMILES:   s1c2c(nc1S(O)(=O)=O)cc(S(O)(=O)=O)cc2
InChI:   InChI=1/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.316 g/mol  logS: -2.77187  SlogP: -0.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338577  Sterimol/B1: 2.99979  Sterimol/B2: 3.12977  Sterimol/B3: 3.22797
  Sterimol/B4: 5.16153  Sterimol/L: 13.6657 
 
 Surface and Volume Properties
  Accessible surface: 424.421  Positive charged surface: 142.752  Negative charged surface: 281.669  Volume: 194.5
  Hydrophobic surface: 149.365  Hydrophilic surface: 275.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02340814
NCID-ZINC01714720