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PUBCHEM-ZINC03250913

 MMsINC code: MMs03009626
Type: Neutral
Formula: C21H22N4OS2
SMILES:   s1cccc1C=1N(\N=C\c2ccc(N3CCOCC3)cc2)/C(/SC=1)=N\CC=C
InChI:   InChI=1/C21H22N4OS2/c1-2-9-22-21-25(19(16-28-21)20-4-3-14-27-20)23-15-17-5-7-18(8-6-17)24-10-12-26-13-11-24/h2-8,14-16H,1,9-13H2/b22-21+,23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.566 g/mol  logS: -4.98781  SlogP: 4.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652185  Sterimol/B1: 2.51211  Sterimol/B2: 3.00854  Sterimol/B3: 4.48603
  Sterimol/B4: 11.6777  Sterimol/L: 16.4951 
 
 Surface and Volume Properties
  Accessible surface: 662.667  Positive charged surface: 389.561  Negative charged surface: 273.106  Volume: 385.25
  Hydrophobic surface: 508.789  Hydrophilic surface: 153.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.