MMsINC Database Search


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MMsINC code: MMs00017032

Type: Ionized
Formula: C₁₆H₁₀N₂O₇S₂-2

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)/p-2/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7466 kcal/mol

Physical Properties
Molecular Weight: 406.395 g/mol	logS: -5.03679	SlogP: 2.769	Reactive groups: 0

Topological Properties
Globularity: 0.0423963	Sterimol/B1: 3.55713	Sterimol/B2: 3.74543	Sterimol/B3: 4.4839
Sterimol/B4: 6.70991	Sterimol/L: 16.5824

Surface and Volume Properties
Accessible surface: 558.063	Positive charged surface: 183.949	Negative charged surface: 366.023	Volume: 310.75
Hydrophobic surface: 328.31	Hydrophilic surface: 229.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 6	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

search links for this molecule:

Parent related molecule:

MMs00017031
ACROSORGANICS-ZINC04261935