MMsINC Database Search


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MMsINC code: MMs00016960

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2c3c(ccc2O)cccc3)c(O)cc1

InChI:

InChI=1/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/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)=87.4703 kcal/mol

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

Topological Properties
Globularity: 0.0116354	Sterimol/B1: 2.53011	Sterimol/B2: 2.87403	Sterimol/B3: 3.0568
Sterimol/B4: 7.44208	Sterimol/L: 14.8165

Surface and Volume Properties
Accessible surface: 548.082	Positive charged surface: 259.275	Negative charged surface: 277.735	Volume: 285.625
Hydrophobic surface: 357.56	Hydrophilic surface: 190.522

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

MMs00016961
ACROSORGANICS-ZINC04261869