MMsINC Database Search


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MMsINC code: MMs02186366

Type: Ionized
Formula: C₁₆H₁₀N₂O₇S₂-2

SMILES:

S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccccc2)c1O

InChI:

InChI=1/C16H12N2O7S2/c19-16-14(27(23,24)25)9-10-8-12(26(20,21)22)6-7-13(10)15(16)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)=65.8994 kcal/mol

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

Topological Properties
Globularity: 0.0285669	Sterimol/B1: 3.25608	Sterimol/B2: 3.47708	Sterimol/B3: 5.49174
Sterimol/B4: 7.62833	Sterimol/L: 15.4848

Surface and Volume Properties
Accessible surface: 578.135	Positive charged surface: 183.819	Negative charged surface: 383.576	Volume: 309.75
Hydrophobic surface: 334.873	Hydrophilic surface: 243.262

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

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Parent related molecule:

MMs02186365
MDPI-ZINC04268073