MMsINC Database Search


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MMsINC code: MMs00513213

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H15F3N2O2S/c18-17(19,20)12-5-4-8-14(9-12)22-16(24)11-25-10-15(23)21-13-6-2-1-3-7-13/h1-9H,10-11H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.016 kcal/mol

Physical Properties
Molecular Weight: 368.379 g/mol	logS: -5.63183	SlogP: 4.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0219664	Sterimol/B1: 3.06139	Sterimol/B2: 3.45211	Sterimol/B3: 3.50621
Sterimol/B4: 4.42624	Sterimol/L: 21.0061

Surface and Volume Properties
Accessible surface: 622.483	Positive charged surface: 306.259	Negative charged surface: 316.224	Volume: 312.75
Hydrophobic surface: 398.692	Hydrophilic surface: 223.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.