MMsINC Database Search


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

MMsINC code: MMs00179161

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H21F3N2O3S/c1-25(23,24)21(11-15(22)20-13-7-3-2-4-8-13)14-9-5-6-12(10-14)16(17,18)19/h5-6,9-10,13H,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)=64.7131 kcal/mol

Physical Properties
Molecular Weight: 378.415 g/mol	logS: -3.9987	SlogP: 3.2318	Reactive groups: 0

Topological Properties
Globularity: 0.117298	Sterimol/B1: 2.45075	Sterimol/B2: 2.87499	Sterimol/B3: 5.37138
Sterimol/B4: 8.37069	Sterimol/L: 15.5031

Surface and Volume Properties
Accessible surface: 594.668	Positive charged surface: 331.261	Negative charged surface: 263.407	Volume: 320.625
Hydrophobic surface: 405.958	Hydrophilic surface: 188.71

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.