MMsINC Database Search


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MMsINC code: MMs00353090

Type: Ionized
Formula: C₁₃H₁₁FNO₄S-

SMILES:

S(CCC(=O)[O-])C1CC(=O)N(C1=O)c1ccc(F)cc1

InChI:

InChI=1/C13H12FNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-10(13(15)19)20-6-5-12(17)18/h1-4,10H,5-7H2,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8427 kcal/mol

Physical Properties
Molecular Weight: 296.298 g/mol	logS: -3.32412	SlogP: 0.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0526454	Sterimol/B1: 2.94922	Sterimol/B2: 3.37842	Sterimol/B3: 3.45293
Sterimol/B4: 6.23112	Sterimol/L: 14.877

Surface and Volume Properties
Accessible surface: 491.841	Positive charged surface: 232.793	Negative charged surface: 259.048	Volume: 249.75
Hydrophobic surface: 305.101	Hydrophilic surface: 186.74

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:

MMs00353089
ASINEX-ZINC04574981