MMsINC Database Search


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MMsINC code: MMs00837341

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H13NO4S/c1-10-2-8-13(9-3-10)20(18,19)15-12-6-4-11(5-7-12)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)=31.8148 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.75049	SlogP: 1.15932	Reactive groups: 0

Topological Properties
Globularity: 0.234797	Sterimol/B1: 2.70054	Sterimol/B2: 3.75391	Sterimol/B3: 3.93386
Sterimol/B4: 7.94622	Sterimol/L: 12.3857

Surface and Volume Properties
Accessible surface: 479.721	Positive charged surface: 227.389	Negative charged surface: 252.332	Volume: 255.25
Hydrophobic surface: 305.999	Hydrophilic surface: 173.722

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:

MMs00837340
CHEMDIV-ZINC00190727