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MMsINC code: MMs02305870

Type: Ionized
Formula: C₁₇H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2cc(NC(=O)c3ccc(N)cc3)ccc2c1

InChI:

InChI=1/C17H14N2O5S/c18-12-4-1-10(2-5-12)17(21)19-13-6-3-11-7-14(25(22,23)24)9-16(20)15(11)8-13/h1-9,20H,18H2,(H,19,21)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6301 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.71327	SlogP: 2.284	Reactive groups: 0

Topological Properties
Globularity: 0.0136786	Sterimol/B1: 2.38781	Sterimol/B2: 3.33203	Sterimol/B3: 3.67359
Sterimol/B4: 5.80101	Sterimol/L: 18.9633

Surface and Volume Properties
Accessible surface: 573.404	Positive charged surface: 265.257	Negative charged surface: 297.014	Volume: 302.875
Hydrophobic surface: 315.324	Hydrophilic surface: 258.08

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02305869
NCID-ZINC01669800