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MMsINC code: MMs00017031

Type: Neutral
Formula: C₁₆H₁₂N₂O₇S₂

SMILES:

S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1ccccc1

InChI:

InChI=1/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.329 kcal/mol

Physical Properties
Molecular Weight: 408.411 g/mol	logS: -4.89375	SlogP: 2.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0154572	Sterimol/B1: 2.99583	Sterimol/B2: 3.1312	Sterimol/B3: 3.96189
Sterimol/B4: 7.20492	Sterimol/L: 16.3944

Surface and Volume Properties
Accessible surface: 560.77	Positive charged surface: 247.372	Negative charged surface: 303.48	Volume: 311.375
Hydrophobic surface: 321.775	Hydrophilic surface: 238.995

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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

MMs00017032
ACROSORGANICS-ZINC04261935