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MMsINC code: MMs00538953

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(NCC(CC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c18-16(19)11-14(13-7-3-1-4-8-13)12-17-22(20,21)15-9-5-2-6-10-15/h1-10,14,17H,11-12H2,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0242 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.065	SlogP: 0.8887	Reactive groups: 0

Topological Properties
Globularity: 0.1315	Sterimol/B1: 2.3159	Sterimol/B2: 3.89534	Sterimol/B3: 4.60615
Sterimol/B4: 7.21429	Sterimol/L: 13.7431

Surface and Volume Properties
Accessible surface: 548.162	Positive charged surface: 261.814	Negative charged surface: 286.348	Volume: 290.5
Hydrophobic surface: 381.991	Hydrophilic surface: 166.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00538952
CHEMBLOCK-ZINC03626857