MMsINC Database Search


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MMsINC code: MMs02408422

Type: Ionized
Formula: C₁₆H₁₀N₂O₇S₂-2

SMILES:

S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1)c(S(=O)(=O)[O-])ccc2

InChI:

InChI=1/C16H12N2O7S2/c19-16-14-10(5-4-8-12(14)26(20,21)22)9-13(27(23,24)25)15(16)18-17-11-6-2-1-3-7-11/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)=65.5704 kcal/mol

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

Topological Properties
Globularity: 0.0177624	Sterimol/B1: 2.93386	Sterimol/B2: 3.34433	Sterimol/B3: 4.31506
Sterimol/B4: 7.00953	Sterimol/L: 16.1537

Surface and Volume Properties
Accessible surface: 562.346	Positive charged surface: 188.693	Negative charged surface: 362.401	Volume: 309.125
Hydrophobic surface: 355.31	Hydrophilic surface: 207.036

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:

MMs02408421
NCID-ZINC04804137