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IBS-ZINC02207267

 MMsINC code: MMs01802896
Type: Ionized
Formula: C18H24N3O2S+
SMILES:   S1\C(=C/c2ccccc2OCCC)\C(=O)N=C1N1CC[NH+](CC1)C
InChI:   InChI=1/C18H23N3O2S/c1-3-12-23-15-7-5-4-6-14(15)13-16-17(22)19-18(24-16)21-10-8-20(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3/p+1/b16-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -3.68114  SlogP: 1.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101972  Sterimol/B1: 2.49329  Sterimol/B2: 3.53726  Sterimol/B3: 5.73328
  Sterimol/B4: 9.58051  Sterimol/L: 16.9062 
 
 Surface and Volume Properties
  Accessible surface: 640.459  Positive charged surface: 481.542  Negative charged surface: 158.917  Volume: 342.625
  Hydrophobic surface: 465.29  Hydrophilic surface: 175.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01802895
IBS-ZINC02207267