MMsINC Database Search


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MMsINC code: MMs00705036

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C17H14F3N3O2S/c1-25-12-5-6-13-14(8-12)23-16(22-13)26-9-15(24)21-11-4-2-3-10(7-11)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)=82.2763 kcal/mol

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

Topological Properties
Globularity: 0.0110142	Sterimol/B1: 2.49542	Sterimol/B2: 2.79273	Sterimol/B3: 3.6208
Sterimol/B4: 5.97883	Sterimol/L: 20.4661

Surface and Volume Properties
Accessible surface: 616.096	Positive charged surface: 325.018	Negative charged surface: 291.078	Volume: 315.75
Hydrophobic surface: 371.575	Hydrophilic surface: 244.521

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.