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MMsINC code: MMs02172366

Type: Neutral
Formula: C₁₈H₁₂F₃NO₅S

SMILES:

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

InChI:

InChI=1/C18H12F3NO5S/c19-18(20,21)27-11-7-5-10(6-8-11)22-15(23)9-14(16(22)24)28-13-4-2-1-3-12(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)=125.321 kcal/mol

Physical Properties
Molecular Weight: 411.356 g/mol	logS: -5.87352	SlogP: 4.1275	Reactive groups: 0

Topological Properties
Globularity: 0.141967	Sterimol/B1: 2.38527	Sterimol/B2: 3.12001	Sterimol/B3: 5.7955
Sterimol/B4: 7.57943	Sterimol/L: 16.5586

Surface and Volume Properties
Accessible surface: 588.141	Positive charged surface: 263.322	Negative charged surface: 324.82	Volume: 320.75
Hydrophobic surface: 306.412	Hydrophilic surface: 281.729

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

MMs02172367
MAYBRIDGE-ZINC04371459