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MMsINC code: MMs03217553

Type: Ionized
Formula: C₁₆H₁₂N₃O₄S-

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)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9775 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -4.63608	SlogP: 3.4471	Reactive groups: 0

Topological Properties
Globularity: 0.0141451	Sterimol/B1: 2.40286	Sterimol/B2: 2.4554	Sterimol/B3: 3.66366
Sterimol/B4: 6.47093	Sterimol/L: 18.0038

Surface and Volume Properties
Accessible surface: 543.039	Positive charged surface: 245.516	Negative charged surface: 288.86	Volume: 288.875
Hydrophobic surface: 351.666	Hydrophilic surface: 191.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs03217552
PUBCHEM-ZINC05162087