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IBS-ZINC04740399

 MMsINC code: MMs01891268
Type: Neutral
Formula: C22H22N6OS
SMILES:   s1cccc1C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N6OS/c1-14-12-15(2)26-22(25-14)28-21(27-20(29)19-8-5-11-30-19)23-10-9-16-13-24-18-7-4-3-6-17(16)18/h3-8,11-13,24H,9-10H2,1-2H3,(H2,23,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.525 g/mol  logS: -5.73549  SlogP: 4.07681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688018  Sterimol/B1: 4.44912  Sterimol/B2: 4.9078  Sterimol/B3: 6.07259
  Sterimol/B4: 8.30529  Sterimol/L: 17.8131 
 
 Surface and Volume Properties
  Accessible surface: 701.54  Positive charged surface: 421.701  Negative charged surface: 275.275  Volume: 395
  Hydrophobic surface: 569.1  Hydrophilic surface: 132.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.