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MMsINC code: MMs00200969

Type: Tautomer
Formula: C₁₇H₁₈N₄O₄S

SMILES:

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

InChI:

InChI=1/C17H18N4O4S/c1-25-14-4-2-3-12(11-14)16(22)9-10-20-13-5-7-15(8-6-13)26(23,24)21-17(18)19/h2-11,20H,1H3,(H4,18,19,21)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6738 kcal/mol

Physical Properties
Molecular Weight: 374.421 g/mol	logS: -4.17669	SlogP: 1.67547	Reactive groups: 1

Topological Properties
Globularity: 0.0287157	Sterimol/B1: 2.70071	Sterimol/B2: 3.80612	Sterimol/B3: 4.11674
Sterimol/B4: 5.69988	Sterimol/L: 19.7171

Surface and Volume Properties
Accessible surface: 618.264	Positive charged surface: 347.425	Negative charged surface: 270.839	Volume: 327.5
Hydrophobic surface: 387.668	Hydrophilic surface: 230.596

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

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Parent related molecule:

MMs00200968
ASINEX-ZINC00869331