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IFLAB-ZINC05153187

 MMsINC code: MMs02074761
Type: Ionized
Formula: C23H24ClN2OS+
SMILES:   Clc1ccc(cc1)CC(=O)NCC([NH+]1CCc2c(C1)cccc2)c1sccc1
InChI:   InChI=1/C23H23ClN2OS/c24-20-9-7-17(8-10-20)14-23(27)25-15-21(22-6-3-13-28-22)26-12-11-18-4-1-2-5-19(18)16-26/h1-10,13,21H,11-12,14-16H2,(H,25,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.977 g/mol  logS: -5.72661  SlogP: 3.80454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676994  Sterimol/B1: 3.51444  Sterimol/B2: 3.73079  Sterimol/B3: 4.3661
  Sterimol/B4: 8.979  Sterimol/L: 18.4198 
 
 Surface and Volume Properties
  Accessible surface: 688.655  Positive charged surface: 374.241  Negative charged surface: 314.414  Volume: 398.375
  Hydrophobic surface: 649.318  Hydrophilic surface: 39.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02074760
IFLAB-ZINC05153187