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MMsINC code: MMs00846963

Type: Neutral
Formula: C₁₃H₁₆FNO₄S

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5425 kcal/mol

Physical Properties
Molecular Weight: 301.338 g/mol	logS: -2.51874	SlogP: 1.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0855883	Sterimol/B1: 2.36128	Sterimol/B2: 2.5494	Sterimol/B3: 4.6883
Sterimol/B4: 6.45477	Sterimol/L: 14.1443

Surface and Volume Properties
Accessible surface: 484.353	Positive charged surface: 290.665	Negative charged surface: 193.688	Volume: 259
Hydrophobic surface: 312.236	Hydrophilic surface: 172.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00846964
CHEMDIV-ZINC00258414