MMsINC Database Search


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MMsINC code: MMs00232824

Type: Neutral
Formula: C₁₉H₁₆F₃N₃OS

SMILES:

S(CC(=O)Nc1ccccc1C(F)(F)F)c1[nH]cc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C19H16F3N3OS/c1-12-6-8-13(9-7-12)16-10-23-18(25-16)27-11-17(26)24-15-5-3-2-4-14(15)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4096 kcal/mol

Physical Properties
Molecular Weight: 391.417 g/mol	logS: -7.53432	SlogP: 5.44622	Reactive groups: 0

Topological Properties
Globularity: 0.0126844	Sterimol/B1: 2.51892	Sterimol/B2: 2.53056	Sterimol/B3: 3.71885
Sterimol/B4: 8.26211	Sterimol/L: 19.5298

Surface and Volume Properties
Accessible surface: 635.152	Positive charged surface: 306.583	Negative charged surface: 328.568	Volume: 337.875
Hydrophobic surface: 413.467	Hydrophilic surface: 221.685

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.