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IBS-ZINC02343598

 MMsINC code: MMs01838080
Type: Neutral
Formula: C22H18N6O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1nc2c(nc1NCc1ccccc1OC)cccc2
InChI:   InChI=1/C22H18N6O3S2/c1-31-18-11-5-2-7-14(18)13-23-21-22(25-16-9-4-3-8-15(16)24-21)28-33(29,30)19-12-6-10-17-20(19)27-32-26-17/h2-12H,13H2,1H3,(H,23,24)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.557 g/mol  logS: -5.09293  SlogP: 4.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149427  Sterimol/B1: 2.59524  Sterimol/B2: 5.89908  Sterimol/B3: 6.57607
  Sterimol/B4: 7.7878  Sterimol/L: 16.0277 
 
 Surface and Volume Properties
  Accessible surface: 715.301  Positive charged surface: 440.549  Negative charged surface: 274.751  Volume: 406
  Hydrophobic surface: 495.389  Hydrophilic surface: 219.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.