MMsINC Database Search


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MMsINC code: MMs02510573

Type: Ionized
Formula: C₁₇H₁₀N₂O₇S-2

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2cc(ccc2O)C(=O)[O-])c(O)c2c1cccc2

InChI:

InChI=1/C17H12N2O7S/c20-14-6-5-9(17(22)23)7-12(14)18-19-13-8-15(27(24,25)26)10-3-1-2-4-11(10)16(13)21/h1-8,20-21H,(H,22,23)(H,24,25,26)/p-2/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2691 kcal/mol

Physical Properties
Molecular Weight: 386.34 g/mol	logS: -4.7831	SlogP: 1.934	Reactive groups: 0

Topological Properties
Globularity: 0.0116601	Sterimol/B1: 2.81948	Sterimol/B2: 3.25149	Sterimol/B3: 3.57745
Sterimol/B4: 7.2319	Sterimol/L: 16.687

Surface and Volume Properties
Accessible surface: 562.558	Positive charged surface: 198.107	Negative charged surface: 354.228	Volume: 303.5
Hydrophobic surface: 313.34	Hydrophilic surface: 249.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 5	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:

MMs02510572
NCID-ZINC05890457