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MMsINC code: MMs03902810

Type: Ionized
Formula: C₂₂H₂₀NO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C22H21NO4S/c24-22(25)15-12-17-10-13-20(14-11-17)28(26,27)23-21-9-5-4-8-19(21)16-18-6-2-1-3-7-18/h1-11,13-14,23H,12,15-16H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0062 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.02289	SlogP: 2.76064	Reactive groups: 0

Topological Properties
Globularity: 0.222524	Sterimol/B1: 2.42375	Sterimol/B2: 3.74111	Sterimol/B3: 6.01633
Sterimol/B4: 9.59872	Sterimol/L: 14.8464

Surface and Volume Properties
Accessible surface: 597.331	Positive charged surface: 318.972	Negative charged surface: 278.36	Volume: 368.875
Hydrophobic surface: 428.386	Hydrophilic surface: 168.945

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

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Parent related molecule:

MMs03902809
PUBCHEM-ZINC06919744