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MMsINC code: MMs01498186

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(OC)cc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C20H22F3N3O4S/c1-30-16-8-6-15(7-9-16)24-19(27)14-25-10-12-26(13-11-25)31(28,29)18-5-3-2-4-17(18)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.477 kcal/mol

Physical Properties
Molecular Weight: 457.473 g/mol	logS: -4.44853	SlogP: 2.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0348984	Sterimol/B1: 3.29915	Sterimol/B2: 3.44026	Sterimol/B3: 4.19163
Sterimol/B4: 6.20923	Sterimol/L: 21.1629

Surface and Volume Properties
Accessible surface: 673.623	Positive charged surface: 406.857	Negative charged surface: 266.767	Volume: 383.125
Hydrophobic surface: 503.861	Hydrophilic surface: 169.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01498187
ENAMINE-ZINC03539273