MMsINC Database Search


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MMsINC code: MMs02572390

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂S

SMILES:

S(CC(=O)N1CCC(CC1)C)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H21FN2O2S/c1-12-6-8-19(9-7-12)16(21)11-22-10-15(20)18-14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1062 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -4.20978	SlogP: 2.7559	Reactive groups: 0

Topological Properties
Globularity: 0.0261963	Sterimol/B1: 2.46357	Sterimol/B2: 3.24619	Sterimol/B3: 4.32094
Sterimol/B4: 4.63133	Sterimol/L: 20.2588

Surface and Volume Properties
Accessible surface: 590.259	Positive charged surface: 384.753	Negative charged surface: 205.506	Volume: 304.375
Hydrophobic surface: 464.011	Hydrophilic surface: 126.248

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