MMsINC Database Search


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

MMsINC code: MMs01442484

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H17F3N2O3S/c1-21-26(24,25)15-4-2-3-13(11-15)16(23)22-10-9-12-5-7-14(8-6-12)17(18,19)20/h2-8,11,21H,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6032 kcal/mol

Physical Properties
Molecular Weight: 386.394 g/mol	logS: -4.25491	SlogP: 2.89747	Reactive groups: 0

Topological Properties
Globularity: 0.0405266	Sterimol/B1: 2.16659	Sterimol/B2: 3.00732	Sterimol/B3: 4.53103
Sterimol/B4: 7.2899	Sterimol/L: 19.1683

Surface and Volume Properties
Accessible surface: 618.462	Positive charged surface: 306.685	Negative charged surface: 311.778	Volume: 322.125
Hydrophobic surface: 381.222	Hydrophilic surface: 237.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.