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MMsINC code: MMs02253048

Type: Ionized
Formula: C₁₇H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2c3cc(OC)ccc3ncc2)cc1

InChI:

InChI=1/C17H15N3O4S/c1-24-12-4-7-16-15(10-12)14(8-9-19-16)17(21)20-11-2-5-13(6-3-11)25(18,22)23/h2-10H,1H3,(H3,18,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5487 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -4.24479	SlogP: 2.4673	Reactive groups: 0

Topological Properties
Globularity: 0.0488433	Sterimol/B1: 2.55209	Sterimol/B2: 3.10358	Sterimol/B3: 3.85409
Sterimol/B4: 9.48058	Sterimol/L: 16.4784

Surface and Volume Properties
Accessible surface: 586.089	Positive charged surface: 317.867	Negative charged surface: 262.653	Volume: 309.5
Hydrophobic surface: 416.898	Hydrophilic surface: 169.191

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

MMs02253047
NCID-ZINC01599847