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MMsINC code: MMs03293949

Type: Neutral
Formula: C₁₆H₁₂N₂O₆S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccc3c(cccc3O)c2O)c(O)cc1

InChI:

InChI=1/C16H12N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/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)=87.4306 kcal/mol

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

Topological Properties
Globularity: 0.00993412	Sterimol/B1: 2.47474	Sterimol/B2: 2.96976	Sterimol/B3: 3.13761
Sterimol/B4: 6.86861	Sterimol/L: 16.7949

Surface and Volume Properties
Accessible surface: 571.213	Positive charged surface: 283.062	Negative charged surface: 277.079	Volume: 291.375
Hydrophobic surface: 321.132	Hydrophilic surface: 250.081

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

MMs03293950
PUBCHEM-ZINC05514329