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PUBCHEM-ZINC05848518

 MMsINC code: MMs03415264
Type: Ionized
Formula: C18H20F3N2OS+
SMILES:   S1(=O)c2c(N(c3c1cccc3)CCC[NH+](C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C18H19F3N2OS/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)25(24)17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.431 g/mol  logS: -4.7365  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750327  Sterimol/B1: 3.02358  Sterimol/B2: 3.75014  Sterimol/B3: 5.21472
  Sterimol/B4: 8.22011  Sterimol/L: 14.0675 
 
 Surface and Volume Properties
  Accessible surface: 573.343  Positive charged surface: 346.371  Negative charged surface: 226.972  Volume: 329.125
  Hydrophobic surface: 368.65  Hydrophilic surface: 204.693
 
 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:


MMs03415263
PUBCHEM-ZINC05848518