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NCID-ZINC04803996

 MMsINC code: MMs02408317
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(O)c1N=Nc1c2c(ccc1)ccc
c2
InChI:   InChI=1/C20H14N2O7S2/c23-20-16-9-8-14(30(24,25)26)10-13(16)11-18(31(27,28)29)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.471 g/mol  logS: -6.77163  SlogP: 3.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103257  Sterimol/B1: 2.80951  Sterimol/B2: 2.96011  Sterimol/B3: 3.39494
  Sterimol/B4: 9.46009  Sterimol/L: 18.3855 
 
 Surface and Volume Properties
  Accessible surface: 650.894  Positive charged surface: 270.141  Negative charged surface: 358.611  Volume: 361.25
  Hydrophobic surface: 400.32  Hydrophilic surface: 250.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs02408318
NCID-ZINC04803996