MMsINC Database Search


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MMsINC code: MMs03014895

Type: Neutral
Formula: C₁₈H₂₂F₃N₃S

SMILES:

S(Cc1ccc(cc1)C(C)(C)C)c1nc(nc(c1)C(F)(F)F)NCC

InChI:

InChI=1/C18H22F3N3S/c1-5-22-16-23-14(18(19,20)21)10-15(24-16)25-11-12-6-8-13(9-7-12)17(2,3)4/h6-10H,5,11H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7686 kcal/mol

Physical Properties
Molecular Weight: 369.455 g/mol	logS: -7.34276	SlogP: 6.0949	Reactive groups: 0

Topological Properties
Globularity: 0.0508843	Sterimol/B1: 2.30666	Sterimol/B2: 3.61711	Sterimol/B3: 3.61817
Sterimol/B4: 9.4619	Sterimol/L: 17.2918

Surface and Volume Properties
Accessible surface: 637.394	Positive charged surface: 355.306	Negative charged surface: 282.088	Volume: 339.5
Hydrophobic surface: 363.613	Hydrophilic surface: 273.781

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.