MMsINC Database Search


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MMsINC code: MMs01455980

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1C#N)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H18F3N3O4S/c21-20(22,23)16-5-3-6-17(12-16)31(28,29)26-10-8-25(9-11-26)19(27)14-30-18-7-2-1-4-15(18)13-24/h1-7,12H,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.41 kcal/mol

Physical Properties
Molecular Weight: 453.441 g/mol	logS: -4.76606	SlogP: 2.80048	Reactive groups: 0

Topological Properties
Globularity: 0.0783051	Sterimol/B1: 3.36222	Sterimol/B2: 3.6331	Sterimol/B3: 5.26819
Sterimol/B4: 6.41501	Sterimol/L: 19.0552

Surface and Volume Properties
Accessible surface: 682.477	Positive charged surface: 332.107	Negative charged surface: 350.37	Volume: 374.375
Hydrophobic surface: 415.731	Hydrophilic surface: 266.746

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.