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ENAMINE-ZINC03539010

 MMsINC code: MMs01497724
Type: Neutral
Formula: C22H22ClFN3O3S+
SMILES:   Clc1cc(F)c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc
1
InChI:   InChI=1/C22H21ClFN3O3S/c23-18-6-8-21(20(24)14-18)25-22(28)15-26-9-11-27(12-10-26)31(29,30)19-7-5-16-3-1-2-4-17(16)13-19/h1-8,13-14H,9-12,15H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.953 g/mol  logS: -6.22436  SlogP: 2.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23258  Sterimol/B1: 2.27966  Sterimol/B2: 4.1893  Sterimol/B3: 4.2561
  Sterimol/B4: 7.52904  Sterimol/L: 15.0366 
 
 Surface and Volume Properties
  Accessible surface: 597.537  Positive charged surface: 335.983  Negative charged surface: 256.376  Volume: 404.875
  Hydrophobic surface: 478.915  Hydrophilic surface: 118.622
 
 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


MMs01497725
ENAMINE-ZINC03539010