MMsINC Database Search


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MMsINC code: MMs01233986

Type: Neutral
Formula: C₁₄H₁₂FNO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(C)c(F)cc1

InChI:

InChI=1/C14H12FNO4S/c1-9-8-10(6-7-12(9)15)21(19,20)16-13-5-3-2-4-11(13)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)=48.1379 kcal/mol

Physical Properties
Molecular Weight: 309.317 g/mol	logS: -3.47157	SlogP: 2.63312	Reactive groups: 0

Topological Properties
Globularity: 0.262184	Sterimol/B1: 3.0362	Sterimol/B2: 4.26825	Sterimol/B3: 5.51586
Sterimol/B4: 5.71607	Sterimol/L: 12.2057

Surface and Volume Properties
Accessible surface: 484.263	Positive charged surface: 241.666	Negative charged surface: 242.597	Volume: 258
Hydrophobic surface: 329.94	Hydrophilic surface: 154.323

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

MMs01233987
ENAMINE-ZINC00619869