MMsINC Database Search


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MMsINC code: MMs01691215

Type: Neutral
Formula: C₁₃H₁₅FNO₃S-

SMILES:

S(C(C(=O)[O-])C)CC(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C13H16FNO3S/c1-9(13(17)18)19-8-12(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1878 kcal/mol

Physical Properties
Molecular Weight: 284.331 g/mol	logS: -3.46284	SlogP: 0.35597	Reactive groups: 0

Topological Properties
Globularity: 0.0257704	Sterimol/B1: 2.93986	Sterimol/B2: 3.01135	Sterimol/B3: 3.21922
Sterimol/B4: 5.35233	Sterimol/L: 17.1962

Surface and Volume Properties
Accessible surface: 526.004	Positive charged surface: 281.609	Negative charged surface: 244.394	Volume: 257
Hydrophobic surface: 350.144	Hydrophilic surface: 175.86

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

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Ions/Tautomers related molecules

MMs01691216
ENAMINE-ZINC06650250