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MMsINC code: MMs01440801

Type: Ionized
Formula: C₂₂H₂₀NO₄S-

SMILES:

S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6737 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.12631	SlogP: 2.5506	Reactive groups: 0

Topological Properties
Globularity: 0.191176	Sterimol/B1: 2.17545	Sterimol/B2: 3.78353	Sterimol/B3: 6.35781
Sterimol/B4: 8.83798	Sterimol/L: 15.2844

Surface and Volume Properties
Accessible surface: 657.07	Positive charged surface: 320.131	Negative charged surface: 336.939	Volume: 368.875
Hydrophobic surface: 484.183	Hydrophilic surface: 172.887

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

search links for this molecule:

Parent related molecule:

MMs01440800
ENAMINE-ZINC03436155