MMsINC Database Search


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MMsINC code: MMs03110272

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(F)(F)F)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C17H14F3N3O2S/c1-25-12-6-7-13-14(8-12)23-16(22-13)26-9-15(24)21-11-4-2-10(3-5-11)17(18,19)20/h2-8H,9H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.661 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -6.53108	SlogP: 4.6326	Reactive groups: 0

Topological Properties
Globularity: 0.00821864	Sterimol/B1: 2.63489	Sterimol/B2: 2.74661	Sterimol/B3: 3.31729
Sterimol/B4: 4.78234	Sterimol/L: 21.7738

Surface and Volume Properties
Accessible surface: 621.74	Positive charged surface: 328.766	Negative charged surface: 292.974	Volume: 316.375
Hydrophobic surface: 374.274	Hydrophilic surface: 247.466

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.