MMsINC Database Search


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MMsINC code: MMs03077949

Type: Neutral
Formula: C₁₄H₁₂FNO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(F)ccc1OC

InChI:

InChI=1/C14H12FNO5S/c1-21-12-7-6-9(15)8-13(12)22(19,20)16-11-5-3-2-4-10(11)14(17)18/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)=59.3967 kcal/mol

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

Topological Properties
Globularity: 0.161108	Sterimol/B1: 2.44394	Sterimol/B2: 2.50364	Sterimol/B3: 5.70285
Sterimol/B4: 7.40881	Sterimol/L: 12.728

Surface and Volume Properties
Accessible surface: 499.885	Positive charged surface: 268.003	Negative charged surface: 231.881	Volume: 262.375
Hydrophobic surface: 341.498	Hydrophilic surface: 158.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03077950
PUBCHEM-ZINC03855902