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MMsINC code: MMs02783704

Type: Neutral
Formula: C₁₈H₁₇FN₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6976 kcal/mol

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

Topological Properties
Globularity: 0.0516346	Sterimol/B1: 2.42176	Sterimol/B2: 4.37018	Sterimol/B3: 5.49265
Sterimol/B4: 5.72147	Sterimol/L: 18.3289

Surface and Volume Properties
Accessible surface: 612.761	Positive charged surface: 362.134	Negative charged surface: 250.627	Volume: 337.375
Hydrophobic surface: 412.634	Hydrophilic surface: 200.127

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

MMs02783705
PUBCHEM-ZINC01176934