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MMsINC code: MMs01372692

Type: Neutral
Formula: C₂₀H₁₆FN₃O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncc(n1-c1ccc(F)cc1)C(O)=O

InChI:

InChI=1/C20H16FN3O4S/c1-12(25)13-2-6-15(7-3-13)23-18(26)11-29-20-22-10-17(19(27)28)24(20)16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H,23,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5605 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -6.05611	SlogP: 3.643	Reactive groups: 0

Topological Properties
Globularity: 0.0258044	Sterimol/B1: 3.40683	Sterimol/B2: 3.63399	Sterimol/B3: 5.3947
Sterimol/B4: 6.04948	Sterimol/L: 20.2425

Surface and Volume Properties
Accessible surface: 671.655	Positive charged surface: 381.02	Negative charged surface: 290.634	Volume: 356.375
Hydrophobic surface: 459.608	Hydrophilic surface: 212.047

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01372693
ENAMINE-ZINC03325225