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IFLAB-ZINC04139678

 MMsINC code: MMs02021983
Type: Ionized
Formula: C18H23ClN3O2S+
SMILES:   Clc1ccc(NC(=O)NC(C([NH+]2CCOCC2)c2sccc2)C)cc1
InChI:   InChI=1/C18H22ClN3O2S/c1-13(20-18(23)21-15-6-4-14(19)5-7-15)17(16-3-2-12-25-16)22-8-10-24-11-9-22/h2-7,12-13,17H,8-11H2,1H3,(H2,20,21,23)/p+1/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.92 g/mol  logS: -4.22924  SlogP: 2.6634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120024  Sterimol/B1: 2.29477  Sterimol/B2: 2.55959  Sterimol/B3: 5.39511
  Sterimol/B4: 8.41298  Sterimol/L: 18.3514 
 
 Surface and Volume Properties
  Accessible surface: 632.256  Positive charged surface: 372.882  Negative charged surface: 259.374  Volume: 357.875
  Hydrophobic surface: 545.537  Hydrophilic surface: 86.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02021982
IFLAB-ZINC04139678