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MMsINC code: MMs02415280

Type: Neutral
Formula: C₁₆H₁₂N₂O₆S

SMILES:

S(O)(=O)(=O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2c1cccc2

InChI:

InChI=1/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3748 kcal/mol

Physical Properties
Molecular Weight: 360.346 g/mol	logS: -4.11978	SlogP: 3.053	Reactive groups: 0

Topological Properties
Globularity: 0.00902158	Sterimol/B1: 2.40316	Sterimol/B2: 2.92347	Sterimol/B3: 3.44006
Sterimol/B4: 7.31469	Sterimol/L: 16.2428

Surface and Volume Properties
Accessible surface: 555.379	Positive charged surface: 273.188	Negative charged surface: 271.119	Volume: 292
Hydrophobic surface: 319.22	Hydrophilic surface: 236.159

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs02415281
NCID-ZINC04900892