MMsINC Database Search


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MMsINC code: MMs02706280

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H14N2O4S/c1-22-13-4-2-3-11(9-13)14(19)18-16(23)17-12-7-5-10(6-8-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8035 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -5.09859	SlogP: 1.1855	Reactive groups: 0

Topological Properties
Globularity: 0.02912	Sterimol/B1: 2.28721	Sterimol/B2: 4.34182	Sterimol/B3: 4.72511
Sterimol/B4: 5.1864	Sterimol/L: 19.233

Surface and Volume Properties
Accessible surface: 579.926	Positive charged surface: 294.247	Negative charged surface: 285.679	Volume: 296.5
Hydrophobic surface: 361.006	Hydrophilic surface: 218.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02706279
PUBCHEM-ZINC00570112