MMsINC Database Search


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MMsINC code: MMs02612166

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1ccc(cc1)C(F)(F)F)-c1ccncc1

InChI:

InChI=1/C17H12F3N3O2S/c1-26(24,25)14-10-22-16(12-6-8-21-9-7-12)23-15(14)11-2-4-13(5-3-11)17(18,19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1717 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -5.30768	SlogP: 3.9394	Reactive groups: 0

Topological Properties
Globularity: 0.0737247	Sterimol/B1: 2.31098	Sterimol/B2: 3.46537	Sterimol/B3: 4.86233
Sterimol/B4: 7.64148	Sterimol/L: 15.8992

Surface and Volume Properties
Accessible surface: 559.182	Positive charged surface: 289.19	Negative charged surface: 262.621	Volume: 305.75
Hydrophobic surface: 366.649	Hydrophilic surface: 192.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.