MMsINC Database Search


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MMsINC code: MMs00205461

Type: Neutral
Formula: C₂₂H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(F)(F)F)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C22H19F3N2O3S/c1-16-8-7-9-17(14-16)27(31(29,30)18-10-3-2-4-11-18)15-21(28)26-20-13-6-5-12-19(20)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)=127.758 kcal/mol

Physical Properties
Molecular Weight: 448.465 g/mol	logS: -6.6492	SlogP: 5.15932	Reactive groups: 0

Topological Properties
Globularity: 0.0802559	Sterimol/B1: 2.25125	Sterimol/B2: 2.68861	Sterimol/B3: 5.42088
Sterimol/B4: 10.5095	Sterimol/L: 16.6093

Surface and Volume Properties
Accessible surface: 663.076	Positive charged surface: 293.837	Negative charged surface: 369.239	Volume: 380.375
Hydrophobic surface: 501.337	Hydrophilic surface: 161.739

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.