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MMsINC code: MMs02408432

Type: Ionized
Formula: C₁₇H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)c(O)c(N=Nc1ccccc1OC)cc2

InChI:

InChI=1/C17H14N2O5S/c1-24-15-7-3-2-6-13(15)18-19-14-10-9-11-12(17(14)20)5-4-8-16(11)25(21,22)23/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)=87.0128 kcal/mol

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

Topological Properties
Globularity: 0.0146208	Sterimol/B1: 2.34207	Sterimol/B2: 2.47225	Sterimol/B3: 3.73815
Sterimol/B4: 7.45587	Sterimol/L: 16.762

Surface and Volume Properties
Accessible surface: 569.267	Positive charged surface: 272.114	Negative charged surface: 285.521	Volume: 304.75
Hydrophobic surface: 433.038	Hydrophilic surface: 136.229

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:

MMs02408431
NCID-ZINC04804143