MMsINC Database Search


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

MMsINC code: MMs01628751

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1F)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19FN2O3S/c1-13-7-9-15(10-8-13)24(22,23)20(2)12-17(21)19-11-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.698 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.00781	SlogP: 2.33742	Reactive groups: 0

Topological Properties
Globularity: 0.0829434	Sterimol/B1: 2.09185	Sterimol/B2: 2.61321	Sterimol/B3: 5.08541
Sterimol/B4: 9.48348	Sterimol/L: 15.4652

Surface and Volume Properties
Accessible surface: 590.196	Positive charged surface: 346.067	Negative charged surface: 244.129	Volume: 317.375
Hydrophobic surface: 494.839	Hydrophilic surface: 95.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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.