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MMsINC code: MMs00636660

Type: Neutral
Formula: C₂₀H₁₂BrFN₂O₃S

SMILES:

Brc1cc(ccc1)C1N(C(=O)C(O)=C1C(=O)c1ccc(F)cc1)c1sccn1

InChI:

InChI=1/C20H12BrFN2O3S/c21-13-3-1-2-12(10-13)16-15(17(25)11-4-6-14(22)7-5-11)18(26)19(27)24(16)20-23-8-9-28-20/h1-10,16,26H/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7403 kcal/mol

Physical Properties
Molecular Weight: 459.295 g/mol	logS: -6.5432	SlogP: 4.9231	Reactive groups: 1

Topological Properties
Globularity: 0.249309	Sterimol/B1: 2.99411	Sterimol/B2: 3.45897	Sterimol/B3: 5.8755
Sterimol/B4: 7.71196	Sterimol/L: 14.6834

Surface and Volume Properties
Accessible surface: 621.997	Positive charged surface: 266.3	Negative charged surface: 355.697	Volume: 357.75
Hydrophobic surface: 501.464	Hydrophilic surface: 120.533

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: 0

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Ions/Tautomers related molecules

MMs00636662
CHEMBRIDGE-ZINC00624311