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MMsINC code: MMs00152264

Type: Neutral
Formula: C₁₈H₁₂F₃NO₄S

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(cc1)C(F)(F)F)c1ccccc1C(O)=O

InChI:

InChI=1/C18H12F3NO4S/c19-18(20,21)10-5-7-11(8-6-10)22-15(23)9-14(16(22)24)27-13-4-2-1-3-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.792 kcal/mol

Physical Properties
Molecular Weight: 395.357 g/mol	logS: -5.74074	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.130988	Sterimol/B1: 2.453	Sterimol/B2: 3.00261	Sterimol/B3: 5.04776
Sterimol/B4: 7.55632	Sterimol/L: 15.8036

Surface and Volume Properties
Accessible surface: 576.419	Positive charged surface: 255.539	Negative charged surface: 320.879	Volume: 312.75
Hydrophobic surface: 308.586	Hydrophilic surface: 267.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00152265
ASINEX-ZINC00714252