MMsINC Database Search


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MMsINC code: MMs02389798

Type: Ionized
Formula: C₁₇H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ccccc2OC)c(O)c2c1cccc2

InChI:

InChI=1/C17H14N2O5S/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)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)=84.3901 kcal/mol

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

Topological Properties
Globularity: 0.0120834	Sterimol/B1: 2.88986	Sterimol/B2: 3.04582	Sterimol/B3: 3.18966
Sterimol/B4: 7.5331	Sterimol/L: 16.1976

Surface and Volume Properties
Accessible surface: 567.274	Positive charged surface: 270.45	Negative charged surface: 286.044	Volume: 306
Hydrophobic surface: 435.449	Hydrophilic surface: 131.825

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

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Parent related molecule:

MMs02389797
NCID-ZINC04528645