MMsINC Database Search


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MMsINC code: MMs03172773

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(N(C(=O)CCCC)C1CC)C(=O)Nc1ccccc1F

InChI:

InChI=1/C17H23FN2O2S/c1-3-5-10-15(21)20-14(11-23-16(20)4-2)17(22)19-13-9-7-6-8-12(13)18/h6-9,14,16H,3-5,10-11H2,1-2H3,(H,19,22)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0422 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -4.73853	SlogP: 3.6345	Reactive groups: 0

Topological Properties
Globularity: 0.188152	Sterimol/B1: 2.50896	Sterimol/B2: 3.83293	Sterimol/B3: 5.12881
Sterimol/B4: 9.40651	Sterimol/L: 15.3577

Surface and Volume Properties
Accessible surface: 590.887	Positive charged surface: 378.37	Negative charged surface: 212.517	Volume: 324.375
Hydrophobic surface: 473.624	Hydrophilic surface: 117.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.