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MMsINC code: MMs02130780

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(Cc1c[nH+]c(C)c([O-])c1CO)CC(=O)Nc1ccccc1F

InChI:

InChI=1/C16H17FN2O3S/c1-10-16(22)12(7-20)11(6-18-10)8-23-9-15(21)19-14-5-3-2-4-13(14)17/h2-6,20,22H,7-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0946 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.34211	SlogP: 2.98902	Reactive groups: 0

Topological Properties
Globularity: 0.0644036	Sterimol/B1: 2.84654	Sterimol/B2: 3.11714	Sterimol/B3: 4.61582
Sterimol/B4: 5.57307	Sterimol/L: 18.3826

Surface and Volume Properties
Accessible surface: 583.874	Positive charged surface: 366.929	Negative charged surface: 216.945	Volume: 299.5
Hydrophobic surface: 389.356	Hydrophilic surface: 194.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.