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IFLAB-ZINC05153270

 MMsINC code: MMs02074915
Type: Ionized
Formula: C21H22FN2O2S2+
SMILES:   s1cccc1C([NH+]1CCc2c(C1)cccc2)CNS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O2S2/c22-18-7-9-19(10-8-18)28(25,26)23-14-20(21-6-3-13-27-21)24-12-11-16-4-1-2-5-17(16)15-24/h1-10,13,20,23H,11-12,14-15H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -4.91768  SlogP: 2.90987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327047  Sterimol/B1: 2.097  Sterimol/B2: 4.44016  Sterimol/B3: 4.82549
  Sterimol/B4: 9.30891  Sterimol/L: 13.5838 
 
 Surface and Volume Properties
  Accessible surface: 585.912  Positive charged surface: 320.257  Negative charged surface: 265.655  Volume: 379.5
  Hydrophobic surface: 500.789  Hydrophilic surface: 85.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02074914
IFLAB-ZINC05153270