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IFLAB-ZINC05298993

 MMsINC code: MMs02089368
Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1cccc1C=1N(CCCN2CCOCC2)/C(/SC=1)=N/c1cccc(C)c1C
InChI:   InChI=1/C22H27N3OS2/c1-17-6-3-7-19(18(17)2)23-22-25(10-5-9-24-11-13-26-14-12-24)20(16-28-22)21-8-4-15-27-21/h3-4,6-8,15-16H,5,9-14H2,1-2H3/b23-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.61 g/mol  logS: -5.11494  SlogP: 5.12214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704825  Sterimol/B1: 3.24429  Sterimol/B2: 3.89048  Sterimol/B3: 4.09074
  Sterimol/B4: 9.79081  Sterimol/L: 15.386 
 
 Surface and Volume Properties
  Accessible surface: 681.023  Positive charged surface: 444.164  Negative charged surface: 236.859  Volume: 401
  Hydrophobic surface: 619.52  Hydrophilic surface: 61.503
 
 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


MMs02089369
IFLAB-ZINC05298993