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MMsINC code: MMs00222865

Type: Neutral
Formula: C₂₁H₁₄F₂N₄OS

SMILES:

S(CC(=O)c1ccc(F)cc1)c1nnc(n1-c1ccc(F)cc1)-c1ccncc1

InChI:

InChI=1/C21H14F2N4OS/c22-16-3-1-14(2-4-16)19(28)13-29-21-26-25-20(15-9-11-24-12-10-15)27(21)18-7-5-17(23)6-8-18/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.858 kcal/mol

Physical Properties
Molecular Weight: 408.432 g/mol	logS: -7.44112	SlogP: 4.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0243036	Sterimol/B1: 3.43746	Sterimol/B2: 3.46055	Sterimol/B3: 5.00755
Sterimol/B4: 6.96339	Sterimol/L: 18.4337

Surface and Volume Properties
Accessible surface: 637.037	Positive charged surface: 334.085	Negative charged surface: 302.952	Volume: 355
Hydrophobic surface: 527.183	Hydrophilic surface: 109.854

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.