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MMsINC code: MMs01709552

Type: Neutral
Formula: C₂₀H₂₂FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccccc1C(=O)C)c1ccc(F)cc1

InChI:

InChI=1/C20H22FN3O4S/c1-15(25)18-4-2-3-5-19(18)22-20(26)14-23-10-12-24(13-11-23)29(27,28)17-8-6-16(21)7-9-17/h2-9H,10-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.435 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -3.94885	SlogP: 1.9733	Reactive groups: 0

Topological Properties
Globularity: 0.0904059	Sterimol/B1: 2.75334	Sterimol/B2: 3.85105	Sterimol/B3: 4.41416
Sterimol/B4: 7.69746	Sterimol/L: 16.5753

Surface and Volume Properties
Accessible surface: 653.132	Positive charged surface: 391.846	Negative charged surface: 261.285	Volume: 370.625
Hydrophobic surface: 536	Hydrophilic surface: 117.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01709553
ENAMINE-ZINC06881327