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IFLAB-ZINC05299009

 MMsINC code: MMs02089393
Type: Ionized
Formula: C22H28N3OS2+
SMILES:   s1cccc1C=1N(CCC[NH+]2CCOCC2)/C(/SC=1)=N/c1c(cccc1C)C
InChI:   InChI=1/C22H27N3OS2/c1-17-6-3-7-18(2)21(17)23-22-25(10-5-9-24-11-13-26-14-12-24)19(16-28-22)20-8-4-15-27-20/h3-4,6-8,15-16H,5,9-14H2,1-2H3/p+1/b23-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -4.7771  SlogP: 3.70504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145303  Sterimol/B1: 2.13537  Sterimol/B2: 3.2876  Sterimol/B3: 6.03754
  Sterimol/B4: 10.4576  Sterimol/L: 15.5356 
 
 Surface and Volume Properties
  Accessible surface: 695.533  Positive charged surface: 452.737  Negative charged surface: 242.795  Volume: 414.25
  Hydrophobic surface: 625.369  Hydrophilic surface: 70.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02089392
IFLAB-ZINC05299009