MMsINC Database Search


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

MMsINC code: MMs01124337

Type: Neutral
Formula: C₁₈H₂₂F₃NOS

SMILES:

S1CCN(C(=O)CCC2CCCC2)C1c1ccccc1C(F)(F)F

InChI:

InChI=1/C18H22F3NOS/c19-18(20,21)15-8-4-3-7-14(15)17-22(11-12-24-17)16(23)10-9-13-5-1-2-6-13/h3-4,7-8,13,17H,1-2,5-6,9-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3867 kcal/mol

Physical Properties
Molecular Weight: 357.44 g/mol	logS: -6.18621	SlogP: 5.6568	Reactive groups: 0

Topological Properties
Globularity: 0.134002	Sterimol/B1: 2.43067	Sterimol/B2: 3.25147	Sterimol/B3: 6.19914
Sterimol/B4: 7.58885	Sterimol/L: 14.8808

Surface and Volume Properties
Accessible surface: 572.449	Positive charged surface: 350.073	Negative charged surface: 222.376	Volume: 323.75
Hydrophobic surface: 439.383	Hydrophilic surface: 133.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.