MMsINC Database Search


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MMsINC code: MMs01353027

Type: Neutral
Formula: C₂₂H₂₂F₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1C(F)(F
)F

InChI:

InChI=1/C22H22F3N3O3S/c23-22(24,25)18-6-2-4-8-20(18)32(30,31)28-13-11-27(12-14-28)21(29)10-9-16-15-26-19-7-3-1-5-17(16)19/h1-8,15,26H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.924 kcal/mol

Physical Properties
Molecular Weight: 465.496 g/mol	logS: -4.5716	SlogP: 3.96387	Reactive groups: 0

Topological Properties
Globularity: 0.0543449	Sterimol/B1: 2.483	Sterimol/B2: 3.35957	Sterimol/B3: 4.4732
Sterimol/B4: 7.74859	Sterimol/L: 19.0978

Surface and Volume Properties
Accessible surface: 686.717	Positive charged surface: 374.448	Negative charged surface: 307.501	Volume: 395.5
Hydrophobic surface: 490.988	Hydrophilic surface: 195.729

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.