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MMsINC code: MMs02389638

Type: Neutral
Formula: C₁₆H₁₂N₄O₆S

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N4O6S/c17-10-1-6-13-9(7-10)8-14(27(24,25)26)15(16(13)21)19-18-11-2-4-12(5-3-11)20(22)23/h1-8,21H,17H2,(H,24,25,26)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.281 kcal/mol

Physical Properties
Molecular Weight: 388.36 g/mol	logS: -5.35479	SlogP: 3.1322	Reactive groups: 0

Topological Properties
Globularity: 0.00583781	Sterimol/B1: 2.42059	Sterimol/B2: 2.71901	Sterimol/B3: 3.38755
Sterimol/B4: 8.16599	Sterimol/L: 18.2876

Surface and Volume Properties
Accessible surface: 582.854	Positive charged surface: 263.264	Negative charged surface: 308.519	Volume: 306.875
Hydrophobic surface: 301.199	Hydrophilic surface: 281.655

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

MMs02389639
NCID-ZINC04523147