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IFLAB-ZINC05153269

 MMsINC code: MMs02074912
Type: Neutral
Formula: C21H21FN2O2S2
SMILES:   s1cccc1C(N1CCc2c(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/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.541 g/mol  logS: -4.94207  SlogP: 4.32697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144982  Sterimol/B1: 2.43504  Sterimol/B2: 3.9287  Sterimol/B3: 4.18782
  Sterimol/B4: 11.7289  Sterimol/L: 13.7804 
 
 Surface and Volume Properties
  Accessible surface: 633.554  Positive charged surface: 327.163  Negative charged surface: 306.391  Volume: 373.75
  Hydrophobic surface: 567.938  Hydrophilic surface: 65.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02074913
IFLAB-ZINC05153269