MMsINC Database Search


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MMsINC code: MMs00525469

Type: Neutral
Formula: C₁₄H₁₂F₃NOS

SMILES:

s1cccc1CC(=O)NCc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H12F3NOS/c15-14(16,17)11-4-1-3-10(7-11)9-18-13(19)8-12-5-2-6-20-12/h1-7H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2326 kcal/mol

Physical Properties
Molecular Weight: 299.316 g/mol	logS: -4.2236	SlogP: 4.20367	Reactive groups: 0

Topological Properties
Globularity: 0.0421408	Sterimol/B1: 2.46293	Sterimol/B2: 2.9961	Sterimol/B3: 3.40641
Sterimol/B4: 6.05313	Sterimol/L: 16.4319

Surface and Volume Properties
Accessible surface: 515.901	Positive charged surface: 227.031	Negative charged surface: 288.87	Volume: 253.125
Hydrophobic surface: 365.129	Hydrophilic surface: 150.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.