MMsINC Database Search


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

MMsINC code: MMs01709390

Type: Neutral
Formula: C₁₇H₁₈F₃NO₃S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C17H18F3NO3S/c1-13(7-8-14-5-3-2-4-6-14)21-25(22,23)16-11-9-15(10-12-16)24-17(18,19)20/h2-6,9-13,21H,7-8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3369 kcal/mol

Physical Properties
Molecular Weight: 373.395 g/mol	logS: -4.77054	SlogP: 4.30467	Reactive groups: 0

Topological Properties
Globularity: 0.199722	Sterimol/B1: 2.10073	Sterimol/B2: 2.50174	Sterimol/B3: 5.86141
Sterimol/B4: 9.30145	Sterimol/L: 14.2544

Surface and Volume Properties
Accessible surface: 577.162	Positive charged surface: 266.238	Negative charged surface: 310.924	Volume: 317.875
Hydrophobic surface: 366.009	Hydrophilic surface: 211.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.