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IFLAB-ZINC05299017

 MMsINC code: MMs02089405
Type: Ionized
Formula: C22H28N3OS2+
SMILES:   s1cccc1C=1N(CCC[NH+]2CCOCC2)/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/p+1/b23-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -5.404  SlogP: 3.70504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117237  Sterimol/B1: 2.32413  Sterimol/B2: 6.0866  Sterimol/B3: 6.24785
  Sterimol/B4: 7.95044  Sterimol/L: 16.1957 
 
 Surface and Volume Properties
  Accessible surface: 727.324  Positive charged surface: 486.904  Negative charged surface: 240.42  Volume: 412.25
  Hydrophobic surface: 643.288  Hydrophilic surface: 84.036
 
 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:


MMs02089404
IFLAB-ZINC05299017