MMsINC Database Search


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

MMsINC code: MMs01523168

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H17F3N2O4S/c19-18(20,21)14-4-2-5-15(12-14)22-17(24)13-3-1-6-16(11-13)28(25,26)23-7-9-27-10-8-23/h1-6,11-12H,7-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5341 kcal/mol

Physical Properties
Molecular Weight: 414.404 g/mol	logS: -4.61646	SlogP: 3.2901	Reactive groups: 0

Topological Properties
Globularity: 0.034551	Sterimol/B1: 2.43098	Sterimol/B2: 2.73743	Sterimol/B3: 4.70906
Sterimol/B4: 8.33631	Sterimol/L: 17.3191

Surface and Volume Properties
Accessible surface: 618.642	Positive charged surface: 316.472	Negative charged surface: 302.17	Volume: 337.625
Hydrophobic surface: 412.596	Hydrophilic surface: 206.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.