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MMsINC code: MMs01278637

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(O)=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.698 kcal/mol

Physical Properties
Molecular Weight: 442.414 g/mol	logS: -4.30771	SlogP: 2.8618	Reactive groups: 0

Topological Properties
Globularity: 0.154764	Sterimol/B1: 3.68675	Sterimol/B2: 3.87287	Sterimol/B3: 5.77024
Sterimol/B4: 6.93162	Sterimol/L: 16.3223

Surface and Volume Properties
Accessible surface: 628.85	Positive charged surface: 309.608	Negative charged surface: 319.242	Volume: 352.125
Hydrophobic surface: 369.181	Hydrophilic surface: 259.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01278638
ENAMINE-ZINC02655615