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IFLAB-ZINC05299017

 MMsINC code: MMs02089404
Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1cccc1C=1N(CCCN2CCOCC2)/C(/SC=1)=N/c1cc(cc(c1)C)C
InChI:   InChI=1/C22H27N3OS2/c1-17-13-18(2)15-19(14-17)23-22-25(7-4-6-24-8-10-26-11-9-24)20(16-28-22)21-5-3-12-27-21/h3,5,12-16H,4,6-11H2,1-2H3/b23-22-

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Potential Energy
Epot(MMFF94)=105.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.61 g/mol  logS: -5.42839  SlogP: 5.12214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578889  Sterimol/B1: 3.17444  Sterimol/B2: 4.16637  Sterimol/B3: 6.55674
  Sterimol/B4: 6.97955  Sterimol/L: 16.2213 
 
 Surface and Volume Properties
  Accessible surface: 695.54  Positive charged surface: 462.163  Negative charged surface: 233.377  Volume: 405.125
  Hydrophobic surface: 636.106  Hydrophilic surface: 59.434
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02089405
IFLAB-ZINC05299017