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MMsINC code: MMs00345599

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄S

SMILES:

s1cccc1C(=O)NCC(=O)NCC(OCc1ccc(F)cc1)=O

InChI:

InChI=1/C16H15FN2O4S/c17-12-5-3-11(4-6-12)10-23-15(21)9-18-14(20)8-19-16(22)13-2-1-7-24-13/h1-7H,8-10H2,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0629 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -3.9813	SlogP: 1.743	Reactive groups: 1

Topological Properties
Globularity: 0.0224649	Sterimol/B1: 3.61817	Sterimol/B2: 3.62108	Sterimol/B3: 3.62798
Sterimol/B4: 4.39508	Sterimol/L: 21.8833

Surface and Volume Properties
Accessible surface: 622.202	Positive charged surface: 325.388	Negative charged surface: 296.814	Volume: 306
Hydrophobic surface: 467.261	Hydrophilic surface: 154.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.