MMsINC Database Search


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MMsINC code: MMs02640309

Type: Neutral
Formula: C₁₇H₁₄F₃N₃S

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)NC(C)c1ccccc1

InChI:

InChI=1/C17H14F3N3S/c1-11(12-6-3-2-4-7-12)21-16-22-13(14-8-5-9-24-14)10-15(23-16)17(18,19)20/h2-11H,1H3,(H,21,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3943 kcal/mol

Physical Properties
Molecular Weight: 349.38 g/mol	logS: -6.00825	SlogP: 5.804	Reactive groups: 0

Topological Properties
Globularity: 0.0585903	Sterimol/B1: 2.17879	Sterimol/B2: 4.63738	Sterimol/B3: 5.09349
Sterimol/B4: 6.50016	Sterimol/L: 16.4534

Surface and Volume Properties
Accessible surface: 578.972	Positive charged surface: 250.87	Negative charged surface: 328.103	Volume: 303.5
Hydrophobic surface: 416.569	Hydrophilic surface: 162.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.