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MMsINC code: MMs00898279

Type: Neutral
Formula: C₂₄H₂₀FN₃OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(cn1-c1ccc(F)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H20FN3OS/c1-17-7-9-18(10-8-17)22-15-28(21-13-11-19(25)12-14-21)24(27-22)30-16-23(29)26-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.676 kcal/mol

Physical Properties
Molecular Weight: 417.508 g/mol	logS: -8.49062	SlogP: 5.71762	Reactive groups: 0

Topological Properties
Globularity: 0.0230212	Sterimol/B1: 2.36778	Sterimol/B2: 2.95659	Sterimol/B3: 3.37773
Sterimol/B4: 13.1761	Sterimol/L: 19.4614

Surface and Volume Properties
Accessible surface: 719.306	Positive charged surface: 387.501	Negative charged surface: 331.805	Volume: 395.375
Hydrophobic surface: 632.353	Hydrophilic surface: 86.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.