MMsINC Database Search


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

MMsINC code: MMs01297675

Type: Neutral
Formula: C₁₈H₁₉F₃O₃S

SMILES:

S(=O)(C(C(O)C(F)(F)F)CCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C18H19F3O3S/c1-24-14-10-7-13(8-11-14)9-12-16(17(22)18(19,20)21)25(23)15-5-3-2-4-6-15/h2-8,10-11,16-17,22H,9,12H2,1H3/t16-,17+,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.212 kcal/mol

Physical Properties
Molecular Weight: 372.407 g/mol	logS: -4.63702	SlogP: 4.14727	Reactive groups: 0

Topological Properties
Globularity: 0.0919773	Sterimol/B1: 3.24269	Sterimol/B2: 4.78464	Sterimol/B3: 5.66332
Sterimol/B4: 5.88048	Sterimol/L: 16.2666

Surface and Volume Properties
Accessible surface: 578.911	Positive charged surface: 316.721	Negative charged surface: 262.19	Volume: 323.5
Hydrophobic surface: 425.806	Hydrophilic surface: 153.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01297676
ENAMINE-ZINC03181163