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FDA-ZINC00057198

 MMsINC code: MMs01725060
Type: Ionized
Formula: C19H23N2OS+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+](C)C)cc(cc2)C(=O)C
InChI:   InChI=1/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.12774  SlogP: 3.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068989  Sterimol/B1: 2.5394  Sterimol/B2: 3.30627  Sterimol/B3: 3.41916
  Sterimol/B4: 11.8963  Sterimol/L: 12.9062 
 
 Surface and Volume Properties
  Accessible surface: 590.135  Positive charged surface: 404.698  Negative charged surface: 185.438  Volume: 336.5
  Hydrophobic surface: 454.269  Hydrophilic surface: 135.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01725059
FDA-ZINC00057198