MMsINC Database Search


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MMsINC code: MMs00184922

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C20H18FN3O3S/c21-17-8-10-18(11-9-17)24(28(26,27)19-6-2-1-3-7-19)15-20(25)23-14-16-5-4-12-22-13-16/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4982 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -4.09961	SlogP: 2.9988	Reactive groups: 0

Topological Properties
Globularity: 0.0843406	Sterimol/B1: 2.81333	Sterimol/B2: 3.32256	Sterimol/B3: 4.81396
Sterimol/B4: 10.2443	Sterimol/L: 17.2042

Surface and Volume Properties
Accessible surface: 647.14	Positive charged surface: 374.107	Negative charged surface: 273.033	Volume: 356.5
Hydrophobic surface: 543.559	Hydrophilic surface: 103.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.