MMsINC Database Search


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MMsINC code: MMs02329908

Type: Ionized
Formula: C₁₆H₁₂N₂O₇S₂-2

SMILES:

S(=O)(=O)([O-])c1ccc(NN(S(=O)(=O)[O-])c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C16H14N2O7S2/c19-15-10-5-11-3-1-2-4-14(11)16(15)18(27(23,24)25)17-12-6-8-13(9-7-12)26(20,21)22/h1-10,17,19H,(H,20,21,22)(H,23,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3128 kcal/mol

Physical Properties
Molecular Weight: 408.411 g/mol	logS: -4.25644	SlogP: 1.7432	Reactive groups: 0

Topological Properties
Globularity: 0.298417	Sterimol/B1: 2.52452	Sterimol/B2: 3.5318	Sterimol/B3: 5.28092
Sterimol/B4: 8.72255	Sterimol/L: 13.2302

Surface and Volume Properties
Accessible surface: 558.816	Positive charged surface: 191.701	Negative charged surface: 359.729	Volume: 313.875
Hydrophobic surface: 318.639	Hydrophilic surface: 240.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02329907
NCID-ZINC01700077