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MMsINC code: MMs00846964

Type: Ionized
Formula: C₁₃H₁₅FNO₄S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C13H16FNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.31994 kcal/mol

Physical Properties
Molecular Weight: 300.33 g/mol	logS: -2.77919	SlogP: 0.6098	Reactive groups: 0

Topological Properties
Globularity: 0.164035	Sterimol/B1: 2.58379	Sterimol/B2: 2.97217	Sterimol/B3: 5.14099
Sterimol/B4: 6.71364	Sterimol/L: 12.5255

Surface and Volume Properties
Accessible surface: 479.061	Positive charged surface: 254.743	Negative charged surface: 224.318	Volume: 253
Hydrophobic surface: 305.606	Hydrophilic surface: 173.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00846963
CHEMDIV-ZINC00258414