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MMsINC code: MMs00316235

Type: Ionized
Formula: C₁₁H₁₁N₄O₅S-

SMILES:

S(=O)(=O)(NC(N)=N)c1ccc(NC(=O)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C11H12N4O5S/c12-11(13)15-21(19,20)8-3-1-7(2-4-8)14-9(16)5-6-10(17)18/h1-6H,(H,14,16)(H,17,18)(H4,12,13,15)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-60.2254 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -2.92223	SlogP: -1.89703	Reactive groups: 0

Topological Properties
Globularity: 0.0590831	Sterimol/B1: 3.0517	Sterimol/B2: 3.78582	Sterimol/B3: 3.97721
Sterimol/B4: 5.03006	Sterimol/L: 16.9195

Surface and Volume Properties
Accessible surface: 511.795	Positive charged surface: 233.19	Negative charged surface: 278.605	Volume: 251.375
Hydrophobic surface: 161.118	Hydrophilic surface: 350.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00316234
ASINEX-ZINC04187766