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ASINEX-ZINC00780794

 MMsINC code: MMs00160573
Type: Neutral
Formula: C22H22FN3O5S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1
)C
InChI:   InChI=1/C22H22FN3O5S2/c1-16-6-10-20(11-7-16)33(30,31)26(14-17-4-2-3-5-21(17)23)15-22(27)25-18-8-12-19(13-9-18)32(24,28)29/h2-13H,14-15H2,1H3,(H,25,27)(H2,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -6.05828  SlogP: 2.87752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102257  Sterimol/B1: 2.45942  Sterimol/B2: 2.67712  Sterimol/B3: 5.1616
  Sterimol/B4: 11.0359  Sterimol/L: 17.6827 
 
 Surface and Volume Properties
  Accessible surface: 716.056  Positive charged surface: 384.69  Negative charged surface: 331.366  Volume: 418.25
  Hydrophobic surface: 507.627  Hydrophilic surface: 208.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00160574
ASINEX-ZINC00780794