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MMsINC code: MMs02389647

Type: Ionized
Formula: C₁₆H₁₂N₃O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccccc1

InChI:

InChI=1/C16H13N3O4S/c17-11-6-7-13-10(8-11)9-14(24(21,22)23)15(16(13)20)19-18-12-4-2-1-3-5-12/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)=68.81 kcal/mol

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

Topological Properties
Globularity: 0.0109641	Sterimol/B1: 2.80679	Sterimol/B2: 3.28802	Sterimol/B3: 3.81179
Sterimol/B4: 6.43039	Sterimol/L: 17.034

Surface and Volume Properties
Accessible surface: 535.119	Positive charged surface: 242.96	Negative charged surface: 280.593	Volume: 288.5
Hydrophobic surface: 351.517	Hydrophilic surface: 183.602

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:

MMs02389646
NCID-ZINC04523151