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ENAMINE-ZINC06553497

 MMsINC code: MMs01673131
Type: Ionized
Formula: C22H24N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)N1CCc3c1cccc3)cccc2
InChI:   InChI=1/C22H23N3OS/c26-21(25-14-11-16-5-1-3-7-19(16)25)15-24-12-9-17(10-13-24)22-23-18-6-2-4-8-20(18)27-22/h1-8,17H,9-15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -4.31159  SlogP: 2.64787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029854  Sterimol/B1: 3.11049  Sterimol/B2: 3.16296  Sterimol/B3: 4.00365
  Sterimol/B4: 6.03654  Sterimol/L: 20.7491 
 
 Surface and Volume Properties
  Accessible surface: 654.234  Positive charged surface: 427.579  Negative charged surface: 226.654  Volume: 370.75
  Hydrophobic surface: 589.655  Hydrophilic surface: 64.579
 
 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:


MMs01673130
ENAMINE-ZINC06553497