MMsINC Database Search


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MMsINC code: MMs00118393

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C14H13NO5S/c1-20-10-6-8-11(9-7-10)21(18,19)15-13-5-3-2-4-12(13)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)=24.4839 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.32695	SlogP: 0.8595	Reactive groups: 0

Topological Properties
Globularity: 0.306798	Sterimol/B1: 3.66019	Sterimol/B2: 4.62537	Sterimol/B3: 5.13967
Sterimol/B4: 6.87467	Sterimol/L: 11.8448

Surface and Volume Properties
Accessible surface: 480.003	Positive charged surface: 249.937	Negative charged surface: 230.066	Volume: 259.5
Hydrophobic surface: 330.34	Hydrophilic surface: 149.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00118392
ASINEX-ZINC00321497