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MMsINC code: MMs00562386

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(F)(F)F)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C14H12F3N3O2S/c1-8-6-11(21)20-13(18-8)23-7-12(22)19-10-5-3-2-4-9(10)14(15,16)17/h2-6H,7H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9456 kcal/mol

Physical Properties
Molecular Weight: 343.329 g/mol	logS: -5.07358	SlogP: 3.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0182513	Sterimol/B1: 2.3073	Sterimol/B2: 2.56827	Sterimol/B3: 3.67338
Sterimol/B4: 6.44298	Sterimol/L: 16.6312

Surface and Volume Properties
Accessible surface: 548.041	Positive charged surface: 255.806	Negative charged surface: 292.235	Volume: 275.75
Hydrophobic surface: 299.674	Hydrophilic surface: 248.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.