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MMsINC code: MMs01682678

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

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

InChI:

InChI=1/C20H23FN2O4S/c1-28(25,26)18-8-4-16(5-9-18)20(24)22-14-19(23-10-12-27-13-11-23)15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.397 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -3.92395	SlogP: 2.128	Reactive groups: 0

Topological Properties
Globularity: 0.0570767	Sterimol/B1: 3.47911	Sterimol/B2: 4.32278	Sterimol/B3: 5.74328
Sterimol/B4: 5.79295	Sterimol/L: 18.0323

Surface and Volume Properties
Accessible surface: 650.942	Positive charged surface: 385.649	Negative charged surface: 265.293	Volume: 363.875
Hydrophobic surface: 531.566	Hydrophilic surface: 119.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01682679
ENAMINE-ZINC06599848