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MMsINC code: MMs02464538

Type: Neutral
Formula: C₂₃H₁₆F₃N₅S

SMILES:

S=C(n1nc(-c2ccccc2)c(N=Nc2ccccc2C(F)(F)F)c1-c1ccccc1)N

InChI:

InChI=1/C23H16F3N5S/c24-23(25,26)17-13-7-8-14-18(17)28-29-20-19(15-9-3-1-4-10-15)30-31(22(27)32)21(20)16-11-5-2-6-12-16/h1-14H,(H2,27,32)/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.848 kcal/mol

Physical Properties
Molecular Weight: 451.476 g/mol	logS: -8.84255	SlogP: 7.0545	Reactive groups: 0

Topological Properties
Globularity: 0.10566	Sterimol/B1: 3.76304	Sterimol/B2: 4.30736	Sterimol/B3: 5.13568
Sterimol/B4: 9.23909	Sterimol/L: 14.5078

Surface and Volume Properties
Accessible surface: 647.519	Positive charged surface: 334.697	Negative charged surface: 312.822	Volume: 391.5
Hydrophobic surface: 452.139	Hydrophilic surface: 195.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.