MMsINC Database Search


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MMsINC code: MMs00213796

Type: Neutral
Formula: C₂₂H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C22H19F3N2O3S/c1-16-9-5-8-14-20(16)27(31(29,30)17-10-3-2-4-11-17)15-21(28)26-19-13-7-6-12-18(19)22(23,24)25/h2-14H,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.734 kcal/mol

Physical Properties
Molecular Weight: 448.465 g/mol	logS: -6.33575	SlogP: 5.15932	Reactive groups: 0

Topological Properties
Globularity: 0.0877114	Sterimol/B1: 2.59554	Sterimol/B2: 5.75045	Sterimol/B3: 6.05861
Sterimol/B4: 6.23609	Sterimol/L: 16.6695

Surface and Volume Properties
Accessible surface: 645.232	Positive charged surface: 297.184	Negative charged surface: 348.048	Volume: 381.875
Hydrophobic surface: 482.759	Hydrophilic surface: 162.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.