MMsINC Database Search


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MMsINC code: MMs01977697

Type: Ionized
Formula: C₁₆H₁₄NO₄S-

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO4S/c1-21-12-8-6-11(7-9-12)17-15(18)10-22-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3626 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.68294	SlogP: 1.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0125758	Sterimol/B1: 2.74786	Sterimol/B2: 3.32073	Sterimol/B3: 3.327
Sterimol/B4: 6.35749	Sterimol/L: 17.5733

Surface and Volume Properties
Accessible surface: 535.052	Positive charged surface: 294.819	Negative charged surface: 240.234	Volume: 286.625
Hydrophobic surface: 403.254	Hydrophilic surface: 131.798

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:

MMs01977696
IFLAB-ZINC00240049