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IFLAB-ZINC05298953

 MMsINC code: MMs02089319
Type: Ionized
Formula: C22H28N3OS2+
SMILES:   s1cccc1C=1N(CCC[NH+]2CCOCC2)/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/p+1/b23-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -5.4453  SlogP: 3.65057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712989  Sterimol/B1: 3.31339  Sterimol/B2: 3.98342  Sterimol/B3: 4.88311
  Sterimol/B4: 9.36045  Sterimol/L: 16.9686 
 
 Surface and Volume Properties
  Accessible surface: 732.466  Positive charged surface: 494.824  Negative charged surface: 237.641  Volume: 412.125
  Hydrophobic surface: 624.927  Hydrophilic surface: 107.539
 
 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:


MMs02089318
IFLAB-ZINC05298953