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MMsINC code: MMs02106395

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(-n2ncc(c2)-c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C16H12F3N3O2S/c17-16(18,19)13-3-1-2-11(8-13)12-9-21-22(10-12)14-4-6-15(7-5-14)25(20,23)24/h1-10H,(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9498 kcal/mol

Physical Properties
Molecular Weight: 367.351 g/mol	logS: -5.24833	SlogP: 3.517	Reactive groups: 0

Topological Properties
Globularity: 0.0153562	Sterimol/B1: 2.56025	Sterimol/B2: 2.78713	Sterimol/B3: 3.18287
Sterimol/B4: 6.25802	Sterimol/L: 18.0859

Surface and Volume Properties
Accessible surface: 561.285	Positive charged surface: 220.526	Negative charged surface: 340.759	Volume: 294.75
Hydrophobic surface: 298.639	Hydrophilic surface: 262.646

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

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Ions/Tautomers related molecules

MMs02106396
KEYORGANICS-ZINC01400843