MMsINC Database Search


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

MMsINC code: MMs01480030

Type: Neutral
Formula: C₁₇H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H23FN2O4S/c18-15-7-6-13(17(21)19-14-4-2-1-3-5-14)12-16(15)25(22,23)20-8-10-24-11-9-20/h6-7,12,14H,1-5,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1214 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -3.50217	SlogP: 1.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0501142	Sterimol/B1: 3.17716	Sterimol/B2: 3.57585	Sterimol/B3: 4.33655
Sterimol/B4: 6.18668	Sterimol/L: 18.4219

Surface and Volume Properties
Accessible surface: 600.694	Positive charged surface: 412.847	Negative charged surface: 187.846	Volume: 327.625
Hydrophobic surface: 498.17	Hydrophilic surface: 102.524

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.