MMsINC Database Search


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

MMsINC code: MMs01631879

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C17H15F3N2O4S/c18-13-4-5-14(16(20)15(13)19)21-17(23)11-2-1-3-12(10-11)27(24,25)22-6-8-26-9-7-22/h1-5,10H,6-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9706 kcal/mol

Physical Properties
Molecular Weight: 400.377 g/mol	logS: -4.44485	SlogP: 2.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0562631	Sterimol/B1: 2.51704	Sterimol/B2: 3.7422	Sterimol/B3: 4.01172
Sterimol/B4: 7.94258	Sterimol/L: 17.4682

Surface and Volume Properties
Accessible surface: 583.611	Positive charged surface: 317.07	Negative charged surface: 266.541	Volume: 318.375
Hydrophobic surface: 484.048	Hydrophilic surface: 99.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.