MMsINC Database Search


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MMsINC code: MMs00252685

Type: Neutral
Formula: C₂₂H₁₉F₃N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H19F3N4O2S/c23-22(24,25)17-6-8-21-20(14-17)26-27-29(21)18-9-11-28(12-10-18)32(30,31)19-7-5-15-3-1-2-4-16(15)13-19/h1-8,13-14,18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7188 kcal/mol

Physical Properties
Molecular Weight: 460.48 g/mol	logS: -6.24538	SlogP: 5.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0633847	Sterimol/B1: 2.51027	Sterimol/B2: 3.9102	Sterimol/B3: 4.23154
Sterimol/B4: 7.01426	Sterimol/L: 20.2989

Surface and Volume Properties
Accessible surface: 681.166	Positive charged surface: 298.946	Negative charged surface: 371.149	Volume: 385.125
Hydrophobic surface: 473.288	Hydrophilic surface: 207.878

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.