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MMsINC code: MMs00218248

Type: Tautomer
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)\C=C(/O)\Nc1ccccc1)c1nc2c(cc1C)cc(OCC)cc2

InChI:

InChI=1/C22H22N2O3S/c1-3-27-19-9-10-20-16(12-19)11-15(2)22(24-20)28-14-18(25)13-21(26)23-17-7-5-4-6-8-17/h4-13,23,26H,3,14H2,1-2H3/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.477 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.00215	SlogP: 5.11462	Reactive groups: 1

Topological Properties
Globularity: 0.0102908	Sterimol/B1: 2.55688	Sterimol/B2: 2.96131	Sterimol/B3: 3.04749
Sterimol/B4: 8.99284	Sterimol/L: 22.9267

Surface and Volume Properties
Accessible surface: 700.311	Positive charged surface: 424.278	Negative charged surface: 271.385	Volume: 377.25
Hydrophobic surface: 559.322	Hydrophilic surface: 140.989

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00218246
ASINEX-ZINC00915644