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NCID-ZINC04705997

MMsINC code: MMs02394657

Type: Neutral
Formula: C23H17N3O8S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2ccc(cc2)C(=O)Nc2ccc(S(O)(=O)=O)cc2)c(O
)c2c1cccc2
InChI:   InChI=1/C23H17N3O8S2/c27-22-19-4-2-1-3-18(19)21(36(32,33)34)13-20(22)26-25-16-7-5-14(6-8-16)23(28)24-15-9-11-17(12-10-15)35(29,30)31/h1-13,27H,(H,24,28)(H,29,30,31)(H,32,33,34)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.534 g/mol  logS: -6.86374  SlogP: 3.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00615936  Sterimol/B1: 2.7087  Sterimol/B2: 3.58851  Sterimol/B3: 3.67663
  Sterimol/B4: 7.18011  Sterimol/L: 24.4401 
 
 Surface and Volume Properties
  Accessible surface: 770.057  Positive charged surface: 338.216  Negative charged surface: 420.769  Volume: 420.125
  Hydrophobic surface: 462.437  Hydrophilic surface: 307.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02394658
NCID-ZINC04705997