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MMsINC code: MMs01899430

Type: Tautomer
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N\C=C/C(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C20H18N4O4S/c1-28-17-5-2-4-15(14-17)19(25)10-13-21-16-6-8-18(9-7-16)29(26,27)24-20-22-11-3-12-23-20/h2-14,21H,1H3,(H,22,23,24)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2406 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -4.76998	SlogP: 3.0945	Reactive groups: 1

Topological Properties
Globularity: 0.0485938	Sterimol/B1: 2.77552	Sterimol/B2: 4.48548	Sterimol/B3: 5.14875
Sterimol/B4: 5.91496	Sterimol/L: 19.8785

Surface and Volume Properties
Accessible surface: 668.422	Positive charged surface: 393.824	Negative charged surface: 274.598	Volume: 362.5
Hydrophobic surface: 511.693	Hydrophilic surface: 156.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs01899429
IBS-ZINC04833434