MMsINC Database Search


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MMsINC code: MMs02585072

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.294 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.43704	SlogP: 1.15932	Reactive groups: 0

Topological Properties
Globularity: 0.421132	Sterimol/B1: 2.53434	Sterimol/B2: 3.13698	Sterimol/B3: 6.80135
Sterimol/B4: 6.87741	Sterimol/L: 10.3763

Surface and Volume Properties
Accessible surface: 459.958	Positive charged surface: 210.982	Negative charged surface: 248.976	Volume: 255.75
Hydrophobic surface: 297.26	Hydrophilic surface: 162.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02585071
OTAVA-ZINC04660908