MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02772500

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(F)(F)F)C1CCCCC1)C

InChI:

InChI=1/C16H21F3N2O3S/c1-25(23,24)21(12-7-3-2-4-8-12)11-15(22)20-14-10-6-5-9-13(14)16(17,18)19/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1823 kcal/mol

Physical Properties
Molecular Weight: 378.415 g/mol	logS: -3.9987	SlogP: 3.5497	Reactive groups: 0

Topological Properties
Globularity: 0.18022	Sterimol/B1: 2.50701	Sterimol/B2: 4.01537	Sterimol/B3: 4.89992
Sterimol/B4: 8.6404	Sterimol/L: 13.8614

Surface and Volume Properties
Accessible surface: 573.942	Positive charged surface: 300.886	Negative charged surface: 273.056	Volume: 319.5
Hydrophobic surface: 406.893	Hydrophilic surface: 167.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.