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MMsINC code: MMs00206107

Type: Neutral
Formula: C₂₃H₂₀FN₃O₃S

SMILES:

S(CC(=O)NCc1occc1)c1ncc(n1-c1ccc(OC)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H20FN3O3S/c1-29-19-10-8-18(9-11-19)27-21(16-4-6-17(24)7-5-16)14-26-23(27)31-15-22(28)25-13-20-3-2-12-30-20/h2-12,14H,13,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.624 kcal/mol

Physical Properties
Molecular Weight: 437.495 g/mol	logS: -7.76269	SlogP: 4.9549	Reactive groups: 0

Topological Properties
Globularity: 0.0324797	Sterimol/B1: 2.41681	Sterimol/B2: 2.84284	Sterimol/B3: 4.55214
Sterimol/B4: 10.8081	Sterimol/L: 20.3571

Surface and Volume Properties
Accessible surface: 722.156	Positive charged surface: 433.411	Negative charged surface: 288.745	Volume: 399.375
Hydrophobic surface: 600.401	Hydrophilic surface: 121.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.