MMsINC Database Search


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MMsINC code: MMs01231090

Type: Neutral
Formula: C₁₄H₁₂FNO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1F)C(O)=O

InChI:

InChI=1/C14H12FNO5S/c1-21-12-5-3-2-4-11(12)16-22(19,20)13-8-9(14(17)18)6-7-10(13)15/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5406 kcal/mol

Physical Properties
Molecular Weight: 325.316 g/mol	logS: -3.36148	SlogP: 2.3333	Reactive groups: 0

Topological Properties
Globularity: 0.180871	Sterimol/B1: 1.969	Sterimol/B2: 2.25573	Sterimol/B3: 5.55225
Sterimol/B4: 7.63534	Sterimol/L: 13.7596

Surface and Volume Properties
Accessible surface: 492.217	Positive charged surface: 284.216	Negative charged surface: 208.001	Volume: 265.25
Hydrophobic surface: 310.245	Hydrophilic surface: 181.972

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs01231091
ENAMINE-ZINC00467095