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MMsINC code: MMs02427377

Type: Tautomer
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(/C(=C(/O)\C)/C(=O)Nc2ccccc2)c(O)cc1)c1ccccc1

InChI:

InChI=1/C22H20N2O5S/c1-15(25)21(22(27)23-16-8-4-2-5-9-16)19-14-17(12-13-20(19)26)24-30(28,29)18-10-6-3-7-11-18/h2-14,24-26H,1H3,(H,23,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.791 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -4.85161	SlogP: 4.1207	Reactive groups: 0

Topological Properties
Globularity: 0.185228	Sterimol/B1: 3.19862	Sterimol/B2: 3.48759	Sterimol/B3: 4.69549
Sterimol/B4: 9.60433	Sterimol/L: 12.9193

Surface and Volume Properties
Accessible surface: 627.529	Positive charged surface: 346.146	Negative charged surface: 281.383	Volume: 383.125
Hydrophobic surface: 462.128	Hydrophilic surface: 165.401

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs02427373
NCID-ZINC05009024