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IFLAB-ZINC05299000

MMsINC code: MMs02089380

Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1cccc1C=1N(CCCN2CCOCC2)/C(/SC=1)=N/c1cc(C)c(cc1)C
InChI:   InChI=1/C22H27N3OS2/c1-17-6-7-19(15-18(17)2)23-22-25(9-4-8-24-10-12-26-13-11-24)20(16-28-22)21-5-3-14-27-21/h3,5-7,14-16H,4,8-13H2,1-2H3/b23-22-

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Potential Energy
Epot(MMFF94)=112.597 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: 0.0555257  Sterimol/B1: 3.69214  Sterimol/B2: 3.7321  Sterimol/B3: 5.89218
  Sterimol/B4: 7.80228  Sterimol/L: 16.3178 
 
 Surface and Volume Properties
  Accessible surface: 692.372  Positive charged surface: 454.689  Negative charged surface: 237.684  Volume: 400.875
  Hydrophobic surface: 628.98  Hydrophilic surface: 63.392
 
 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


MMs02089381
IFLAB-ZINC05299000