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ENAMINE-ZINC06882148

 MMsINC code: MMs01710744
Type: Neutral
Formula: C18H24N3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C([NH+](Cc2ccc(cc2)C)C)C)cc1
InChI:   InChI=1/C18H23N3O3S/c1-13-4-6-15(7-5-13)12-21(3)14(2)18(22)20-16-8-10-17(11-9-16)25(19,23)24/h4-11,14H,12H2,1-3H3,(H,20,22)(H2,19,23,24)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -4.25611  SlogP: 0.95072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379614  Sterimol/B1: 2.52233  Sterimol/B2: 3.47025  Sterimol/B3: 3.48161
  Sterimol/B4: 7.3508  Sterimol/L: 19.8096 
 
 Surface and Volume Properties
  Accessible surface: 642.308  Positive charged surface: 383.282  Negative charged surface: 259.026  Volume: 348.375
  Hydrophobic surface: 441.404  Hydrophilic surface: 200.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01710746
ENAMINE-ZINC06882148


MMs01710745
ENAMINE-ZINC06882148