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MMsINC code: MMs00676608

Type: Tautomer
Formula: C₂₂H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H18N2O4S/c1-28-16-8-6-15(7-9-16)19-18(20(25)17-5-3-11-29-17)21(26)22(27)24(19)13-14-4-2-10-23-12-14/h2-12,18-19H,13H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.802 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -4.12775	SlogP: 3.6653	Reactive groups: 0

Topological Properties
Globularity: 0.12093	Sterimol/B1: 2.38845	Sterimol/B2: 3.15551	Sterimol/B3: 4.52564
Sterimol/B4: 9.01283	Sterimol/L: 15.9959

Surface and Volume Properties
Accessible surface: 602.111	Positive charged surface: 341.605	Negative charged surface: 260.506	Volume: 364.125
Hydrophobic surface: 478.176	Hydrophilic surface: 123.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00676607
CHEMBRIDGE-ZINC01162750