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MMsINC code: MMs03553881

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccc3c(cccc3O)c2O)ccc1

InChI:

InChI=1/C16H12N2O5S/c19-15-6-2-5-13-12(15)7-8-14(16(13)20)18-17-10-3-1-4-11(9-10)24(21,22)23/h1-9,19-20H,(H,21,22,23)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2353 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -4.48173	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.00855431	Sterimol/B1: 2.40271	Sterimol/B2: 2.54724	Sterimol/B3: 3.21349
Sterimol/B4: 6.53086	Sterimol/L: 17.6509

Surface and Volume Properties
Accessible surface: 554.759	Positive charged surface: 264.403	Negative charged surface: 279.285	Volume: 286.25
Hydrophobic surface: 351.933	Hydrophilic surface: 202.826

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03553882
PUBCHEM-ZINC06133709