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ENAMINE-ZINC03539312

 MMsINC code: MMs01498264
Type: Neutral
Formula: C20H24ClFN3O3S+
SMILES:   Clc1cc(F)c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)cc1
InChI:   InChI=1/C20H23ClFN3O3S/c1-14-3-5-17(11-15(14)2)29(27,28)25-9-7-24(8-10-25)13-20(26)23-19-6-4-16(21)12-18(19)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.947 g/mol  logS: -5.29432  SlogP: 1.62384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154054  Sterimol/B1: 2.51376  Sterimol/B2: 3.52044  Sterimol/B3: 4.96958
  Sterimol/B4: 8.82304  Sterimol/L: 16.4871 
 
 Surface and Volume Properties
  Accessible surface: 628.893  Positive charged surface: 357.545  Negative charged surface: 271.347  Volume: 393
  Hydrophobic surface: 519.407  Hydrophilic surface: 109.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01498265
ENAMINE-ZINC03539312