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NCID-ZINC04411271

 MMsINC code: MMs02385921
Type: Neutral
Formula: C22H16N4O6S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2ccc(S(O)(=O)=O)cc2)ccc1N=Nc1c2c(ccc1)c
ccc2
InChI:   InChI=1/C22H16N4O6S2/c27-33(28,29)18-11-8-16(9-12-18)23-24-17-10-13-21(22(14-17)34(30,31)32)26-25-20-7-3-5-15-4-1-2-6-19(15)20/h1-14H,(H,27,28,29)(H,30,31,32)/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.524 g/mol  logS: -7.1485  SlogP: 5.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496237  Sterimol/B1: 2.5411  Sterimol/B2: 2.6244  Sterimol/B3: 3.3069
  Sterimol/B4: 10.2035  Sterimol/L: 22.3605 
 
 Surface and Volume Properties
  Accessible surface: 747.088  Positive charged surface: 315.861  Negative charged surface: 420.156  Volume: 404.625
  Hydrophobic surface: 519.687  Hydrophilic surface: 227.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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


MMs02385922
NCID-ZINC04411271