MMsINC Database Search


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MMsINC code: MMs02709597

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C14H13NO4S/c1-10-7-8-11(14(16)17)9-13(10)20(18,19)15-12-5-3-2-4-6-12/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1693 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.17659	SlogP: 2.49402	Reactive groups: 0

Topological Properties
Globularity: 0.278741	Sterimol/B1: 2.25736	Sterimol/B2: 3.7864	Sterimol/B3: 4.9784
Sterimol/B4: 7.60264	Sterimol/L: 11.3539

Surface and Volume Properties
Accessible surface: 474.009	Positive charged surface: 248.363	Negative charged surface: 225.646	Volume: 253.375
Hydrophobic surface: 304.543	Hydrophilic surface: 169.466

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

MMs02709598
PUBCHEM-ZINC00581099