MMsINC Database Search


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MMsINC code: MMs00835072

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1062 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.3589	SlogP: 0.33467	Reactive groups: 0

Topological Properties
Globularity: 0.196267	Sterimol/B1: 3.03953	Sterimol/B2: 4.64075	Sterimol/B3: 5.09282
Sterimol/B4: 5.26401	Sterimol/L: 14.097

Surface and Volume Properties
Accessible surface: 500.002	Positive charged surface: 282.995	Negative charged surface: 217.007	Volume: 298.75
Hydrophobic surface: 342.755	Hydrophilic surface: 157.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00835071
CHEMDIV-ZINC00166202