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MMsINC code: MMs00661746

Type: Ionized
Formula: C₂₂H₁₆NO₄S-

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C22H17NO4S/c24-20(23-15-7-5-6-14(12-15)22(25)26)13-28-21-16-8-1-3-10-18(16)27-19-11-4-2-9-17(19)21/h1-12,21H,13H2,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5364 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.89345	SlogP: 3.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0698284	Sterimol/B1: 2.49813	Sterimol/B2: 3.55527	Sterimol/B3: 3.70519
Sterimol/B4: 9.68497	Sterimol/L: 17.226

Surface and Volume Properties
Accessible surface: 644.885	Positive charged surface: 310.933	Negative charged surface: 333.952	Volume: 358.5
Hydrophobic surface: 492.943	Hydrophilic surface: 151.942

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

MMs00661745
CHEMBRIDGE-ZINC01110564