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NCID-ZINC04758272

 MMsINC code: MMs02400588
Type: Neutral
Formula: C24H20N4O4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(N=Nc3ccccc3C)cc1C)c(O)cc2
InChI:   InChI=1/C24H20N4O4S/c1-15-5-3-4-6-21(15)26-25-18-8-11-22(16(2)13-18)27-28-24-20-10-9-19(33(30,31)32)14-17(20)7-12-23(24)29/h3-14,29H,1-2H3,(H,30,31,32)/b26-25+,28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -7.05742  SlogP: 6.67404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547917  Sterimol/B1: 2.50903  Sterimol/B2: 3.09687  Sterimol/B3: 3.13163
  Sterimol/B4: 9.32218  Sterimol/L: 21.6393 
 
 Surface and Volume Properties
  Accessible surface: 738.256  Positive charged surface: 364.216  Negative charged surface: 363.419  Volume: 414.5
  Hydrophobic surface: 590.648  Hydrophilic surface: 147.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02400589
NCID-ZINC04758272