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MMsINC code: MMs00200968

Type: Neutral
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)=35.1717 kcal/mol

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

Topological Properties
Globularity: 0.0299339	Sterimol/B1: 2.7625	Sterimol/B2: 3.78786	Sterimol/B3: 4.06891
Sterimol/B4: 5.84544	Sterimol/L: 19.827

Surface and Volume Properties
Accessible surface: 624.345	Positive charged surface: 346.519	Negative charged surface: 277.827	Volume: 328.75
Hydrophobic surface: 371.058	Hydrophilic surface: 253.287

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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Ions/Tautomers related molecules

MMs00200969
ASINEX-ZINC00869331