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MMsINC code: MMs03217552

Type: Neutral
Formula: C₁₆H₁₃N₃O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(O)c(N=Nc1ccc(N)cc1)cc2

InChI:

InChI=1/C16H13N3O4S/c17-10-4-6-11(7-5-10)18-19-14-9-8-12-13(16(14)20)2-1-3-15(12)24(21,22)23/h1-9,20H,17H2,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6707 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -4.56456	SlogP: 3.224	Reactive groups: 0

Topological Properties
Globularity: 0.00565253	Sterimol/B1: 2.62612	Sterimol/B2: 2.69186	Sterimol/B3: 3.16849
Sterimol/B4: 6.61008	Sterimol/L: 17.534

Surface and Volume Properties
Accessible surface: 557.65	Positive charged surface: 282.524	Negative charged surface: 264.055	Volume: 291.625
Hydrophobic surface: 345.682	Hydrophilic surface: 211.968

Pharmacophoric Properties
Hydrogen bond donors: 5	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

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Ions/Tautomers related molecules

MMs03217553
PUBCHEM-ZINC05162087