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FDA-ZINC00896849

 MMsINC code: MMs01725322
Type: Ionized
Formula: C20H25N2OS+
SMILES:   S1c2c(N(c3c1cccc3)CC([NH+](C)C)C)cc(cc2)C(=O)CC
InChI:   InChI=1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.45495  SlogP: 3.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173628  Sterimol/B1: 3.21984  Sterimol/B2: 5.27233  Sterimol/B3: 5.36269
  Sterimol/B4: 5.63461  Sterimol/L: 15.546 
 
 Surface and Volume Properties
  Accessible surface: 590.001  Positive charged surface: 399.163  Negative charged surface: 190.838  Volume: 352
  Hydrophobic surface: 452.668  Hydrophilic surface: 137.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01725321
FDA-ZINC00896849