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NCID-ZINC01576967

 MMsINC code: MMs02235372
Type: Neutral
Formula: C20H15NO8S2
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(Nc3cc4c(cc3)c(O)cc(S(O)(=O)=O)c4)c
c2)c1
InChI:   InChI=1/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.471 g/mol  logS: -6.1372  SlogP: 2.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794899  Sterimol/B1: 2.45543  Sterimol/B2: 3.40274  Sterimol/B3: 5.25444
  Sterimol/B4: 9.25434  Sterimol/L: 15.4781 
 
 Surface and Volume Properties
  Accessible surface: 650.475  Positive charged surface: 292.999  Negative charged surface: 338.359  Volume: 361.25
  Hydrophobic surface: 304.639  Hydrophilic surface: 345.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02235373
NCID-ZINC01576967