MMsINC Database Search


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MMsINC code: MMs00902714

Type: Neutral
Formula: C₁₅H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCCOC)c(F)cc1

InChI:

InChI=1/C15H21FN2O4S/c1-22-10-7-17-15(19)13-11-12(5-6-14(13)16)23(20,21)18-8-3-2-4-9-18/h5-6,11H,2-4,7-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0374 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -2.63634	SlogP: 1.3765	Reactive groups: 0

Topological Properties
Globularity: 0.0782179	Sterimol/B1: 2.10208	Sterimol/B2: 3.03403	Sterimol/B3: 4.59069
Sterimol/B4: 9.24329	Sterimol/L: 14.8353

Surface and Volume Properties
Accessible surface: 583.489	Positive charged surface: 410.018	Negative charged surface: 173.472	Volume: 306.25
Hydrophobic surface: 483.776	Hydrophilic surface: 99.713

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

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Ions/Tautomers related molecules: no related molecules available.