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PUBCHEM-ZINC06182905

 MMsINC code: MMs03585217
Type: Neutral
Formula: C22H19N6OS+
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1[n+]([nH]c(c1)C)-c1ncccc1)C)-c1ccccc1
InChI:   InChI=1/C22H18N6OS/c1-14-12-20(28(25-14)19-10-6-7-11-23-19)24-21(29)18-13-17-15(2)26-27(22(17)30-18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,24,25,29)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.501 g/mol  logS: -6.04731  SlogP: 3.95594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141423  Sterimol/B1: 2.65123  Sterimol/B2: 2.91707  Sterimol/B3: 3.69053
  Sterimol/B4: 9.41183  Sterimol/L: 17.799 
 
 Surface and Volume Properties
  Accessible surface: 696.189  Positive charged surface: 387.792  Negative charged surface: 302.24  Volume: 383
  Hydrophobic surface: 602.391  Hydrophilic surface: 93.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.