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MMsINC code: MMs02408430

Type: Ionized
Formula: C₁₇H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1ccccc1OC)c(O)cc2

InChI:

InChI=1/C17H14N2O5S/c1-24-16-5-3-2-4-14(16)18-19-17-13-8-7-12(25(21,22)23)10-11(13)6-9-15(17)20/h2-10,20H,1H3,(H,21,22,23)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7309 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.96558	SlogP: 3.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0175484	Sterimol/B1: 2.48149	Sterimol/B2: 3.4577	Sterimol/B3: 3.52354
Sterimol/B4: 7.49915	Sterimol/L: 15.9746

Surface and Volume Properties
Accessible surface: 562.881	Positive charged surface: 260.214	Negative charged surface: 291.24	Volume: 303.625
Hydrophobic surface: 429.108	Hydrophilic surface: 133.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	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:

MMs02408429
NCID-ZINC04804142