MMsINC Database Search


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MMsINC code: MMs01306672

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO4S/c1-10-4-2-6-12(8-10)15-20(18,19)13-7-3-5-11(9-13)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)=32.684 kcal/mol

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

Topological Properties
Globularity: 0.410742	Sterimol/B1: 2.14569	Sterimol/B2: 3.55776	Sterimol/B3: 6.37675
Sterimol/B4: 7.07204	Sterimol/L: 10.3241

Surface and Volume Properties
Accessible surface: 473.076	Positive charged surface: 224.016	Negative charged surface: 249.059	Volume: 255.875
Hydrophobic surface: 304.915	Hydrophilic surface: 168.161

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:

MMs01306671
ENAMINE-ZINC03208029