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IBS-ZINC02355692

 MMsINC code: MMs01841760
Type: Neutral
Formula: C22H22N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1C)-c1ncc
cc1
InChI:   InChI=1/C22H22N8O3S2/c1-14-12-19(25-15(2)24-14)29-35(32,33)17-9-7-16(8-10-17)26-20(31)13-34-22-28-27-21(30(22)3)18-6-4-5-11-23-18/h4-12H,13H2,1-3H3,(H,26,31)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.603 g/mol  logS: -6.07492  SlogP: 3.17474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329874  Sterimol/B1: 2.21219  Sterimol/B2: 2.52386  Sterimol/B3: 6.53385
  Sterimol/B4: 7.91861  Sterimol/L: 24.5536 
 
 Surface and Volume Properties
  Accessible surface: 798.162  Positive charged surface: 479.969  Negative charged surface: 318.193  Volume: 442.125
  Hydrophobic surface: 560.464  Hydrophilic surface: 237.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: no related molecules available.