MMsINC Database Search


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MMsINC code: MMs01819901

Type: Neutral
Formula: C₂₁H₁₆F₃N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1cc(ccc1)C(F)(F)F)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H16F3N3OS/c1-2-28-18-8-6-14(7-9-18)19-13-29-20(27-19)15(11-25)12-26-17-5-3-4-16(10-17)21(22,23)24/h3-10,12-13,26H,2H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.899 kcal/mol

Physical Properties
Molecular Weight: 415.439 g/mol	logS: -6.13954	SlogP: 6.51568	Reactive groups: 0

Topological Properties
Globularity: 0.00340692	Sterimol/B1: 2.63516	Sterimol/B2: 2.64097	Sterimol/B3: 4.62525
Sterimol/B4: 4.93194	Sterimol/L: 23.3052

Surface and Volume Properties
Accessible surface: 685.185	Positive charged surface: 298.811	Negative charged surface: 386.375	Volume: 366.375
Hydrophobic surface: 463.314	Hydrophilic surface: 221.871

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.