MMsINC Database Search


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MMsINC code: MMs02576040

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H19FN2O2S/c1-12-3-7-15(8-4-12)20-17(22)11-24-13(2)18(23)21-16-9-5-14(19)6-10-16/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.907 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -5.67139	SlogP: 3.83302	Reactive groups: 0

Topological Properties
Globularity: 0.0289871	Sterimol/B1: 2.52194	Sterimol/B2: 3.63043	Sterimol/B3: 3.91848
Sterimol/B4: 5.98189	Sterimol/L: 20.8341

Surface and Volume Properties
Accessible surface: 627.178	Positive charged surface: 353.304	Negative charged surface: 273.873	Volume: 321.125
Hydrophobic surface: 500.074	Hydrophilic surface: 127.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.