MMsINC Database Search


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

MMsINC code: MMs02780663

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(F)(F)F)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H21F3N2O4S/c1-4-28-15-11-9-14(10-12-15)24(29(3,26)27)13(2)18(25)23-17-8-6-5-7-16(17)19(20,21)22/h5-13H,4H2,1-3H3,(H,23,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.568 kcal/mol

Physical Properties
Molecular Weight: 430.447 g/mol	logS: -5.05622	SlogP: 4.2088	Reactive groups: 0

Topological Properties
Globularity: 0.0947202	Sterimol/B1: 3.18454	Sterimol/B2: 3.51077	Sterimol/B3: 4.57493
Sterimol/B4: 9.87261	Sterimol/L: 16.9249

Surface and Volume Properties
Accessible surface: 652.043	Positive charged surface: 329.374	Negative charged surface: 322.668	Volume: 364.125
Hydrophobic surface: 445.659	Hydrophilic surface: 206.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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.