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IFLAB-ZINC05298953

 MMsINC code: MMs02089318
Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1cccc1C=1N(CCCN2CCOCC2)/C(/SC=1)=N/c1ccc(cc1)CC
InChI:   InChI=1/C22H27N3OS2/c1-2-18-6-8-19(9-7-18)23-22-25(11-4-10-24-12-14-26-15-13-24)20(17-28-22)21-5-3-16-27-21/h3,5-9,16-17H,2,4,10-15H2,1H3/b23-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.61 g/mol  logS: -5.46969  SlogP: 5.06767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509712  Sterimol/B1: 2.8161  Sterimol/B2: 4.48592  Sterimol/B3: 4.98191
  Sterimol/B4: 8.68502  Sterimol/L: 17.5713 
 
 Surface and Volume Properties
  Accessible surface: 695.348  Positive charged surface: 466.639  Negative charged surface: 228.709  Volume: 401.375
  Hydrophobic surface: 609.67  Hydrophilic surface: 85.678
 
 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


MMs02089319
IFLAB-ZINC05298953