MMsINC Database Search


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MMsINC code: MMs00239797

Type: Neutral
Formula: C₁₈H₁₄F₃N₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H14F3N3OS/c19-18(20,21)12-4-1-5-13(10-12)24-16-15(7-2-8-22-16)17(25)23-11-14-6-3-9-26-14/h1-10H,11H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5506 kcal/mol

Physical Properties
Molecular Weight: 377.39 g/mol	logS: -4.83557	SlogP: 5.4134	Reactive groups: 0

Topological Properties
Globularity: 0.0378805	Sterimol/B1: 2.39954	Sterimol/B2: 4.69188	Sterimol/B3: 4.95731
Sterimol/B4: 5.95686	Sterimol/L: 18.4863

Surface and Volume Properties
Accessible surface: 608.408	Positive charged surface: 283.092	Negative charged surface: 325.316	Volume: 319.375
Hydrophobic surface: 448.503	Hydrophilic surface: 159.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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.