MMsINC Database Search


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MMsINC code: MMs01454234

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NCC(F)(F)F

InChI:

InChI=1/C15H19F3N2O4S/c16-15(17,18)11-19-14(21)6-3-12-1-4-13(5-2-12)25(22,23)20-7-9-24-10-8-20/h1-2,4-5H,3,6-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.074 kcal/mol

Physical Properties
Molecular Weight: 380.387 g/mol	logS: -2.76243	SlogP: 1.73847	Reactive groups: 0

Topological Properties
Globularity: 0.0372028	Sterimol/B1: 2.42085	Sterimol/B2: 3.42141	Sterimol/B3: 4.09074
Sterimol/B4: 4.81497	Sterimol/L: 19.5221

Surface and Volume Properties
Accessible surface: 600.49	Positive charged surface: 347.139	Negative charged surface: 253.351	Volume: 311.375
Hydrophobic surface: 378.644	Hydrophilic surface: 221.846

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.