MMsINC Database Search


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

MMsINC code: MMs01610839

Type: Neutral
Formula: C₁₈H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1)c1ccccc1F

InChI:

InChI=1/C18H19FN2O4S/c19-16-8-4-5-9-17(16)26(23,24)21-12-10-20(11-13-21)18(22)14-25-15-6-2-1-3-7-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7219 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -3.65356	SlogP: 1.7376	Reactive groups: 0

Topological Properties
Globularity: 0.0704033	Sterimol/B1: 3.0829	Sterimol/B2: 3.99152	Sterimol/B3: 4.60022
Sterimol/B4: 6.42357	Sterimol/L: 18.0207

Surface and Volume Properties
Accessible surface: 611.813	Positive charged surface: 348.863	Negative charged surface: 262.95	Volume: 332
Hydrophobic surface: 514.718	Hydrophilic surface: 97.095

Pharmacophoric Properties
Hydrogen bond donors: 0	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.