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MMsINC code: MMs02408421

Type: Neutral
Formula: C₁₆H₁₂N₂O₇S₂

SMILES:

S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1)c(S(O)(=O)=O)ccc2

InChI:

InChI=1/C16H12N2O7S2/c19-16-14-10(5-4-8-12(14)26(20,21)22)9-13(27(23,24)25)15(16)18-17-11-6-2-1-3-7-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9864 kcal/mol

Physical Properties
Molecular Weight: 408.411 g/mol	logS: -4.89375	SlogP: 2.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0146337	Sterimol/B1: 3.21632	Sterimol/B2: 3.31953	Sterimol/B3: 5.23337
Sterimol/B4: 7.68701	Sterimol/L: 16.0862

Surface and Volume Properties
Accessible surface: 574.018	Positive charged surface: 249.754	Negative charged surface: 313.401	Volume: 309.875
Hydrophobic surface: 350.529	Hydrophilic surface: 223.489

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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

MMs02408422
NCID-ZINC04804137