MMsINC Database Search


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

MMsINC code: MMs01038720

Type: Neutral
Formula: C₁₉H₁₉F₂NO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2F)C(=O)COc2ccc(F)cc2)CC1

InChI:

InChI=1/C19H19F2NO4S/c20-15-5-7-17(8-6-15)26-12-19(23)22(16-9-10-27(24,25)13-16)11-14-3-1-2-4-18(14)21/h1-8,16H,9-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3451 kcal/mol

Physical Properties
Molecular Weight: 395.426 g/mol	logS: -4.32148	SlogP: 2.8259	Reactive groups: 0

Topological Properties
Globularity: 0.111252	Sterimol/B1: 3.31876	Sterimol/B2: 4.09962	Sterimol/B3: 4.9178
Sterimol/B4: 7.39485	Sterimol/L: 15.9762

Surface and Volume Properties
Accessible surface: 594.165	Positive charged surface: 308.675	Negative charged surface: 285.49	Volume: 339
Hydrophobic surface: 491.49	Hydrophilic surface: 102.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.