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MMsINC code: MMs00149775

Type: Neutral
Formula: C₁₈H₁₇FN₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H17FN2O6S/c19-15-6-3-13(11-16(15)28(25,26)21-7-9-27-10-8-21)17(22)20-14-4-1-12(2-5-14)18(23)24/h1-6,11H,7-10H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8745 kcal/mol

Physical Properties
Molecular Weight: 408.406 g/mol	logS: -3.82429	SlogP: 1.7971	Reactive groups: 0

Topological Properties
Globularity: 0.0404558	Sterimol/B1: 3.22595	Sterimol/B2: 3.41705	Sterimol/B3: 4.28048
Sterimol/B4: 6.26019	Sterimol/L: 20.0824

Surface and Volume Properties
Accessible surface: 621.155	Positive charged surface: 365.755	Negative charged surface: 255.4	Volume: 337.375
Hydrophobic surface: 420.645	Hydrophilic surface: 200.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00149776
ASINEX-ZINC00707352