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MMsINC code: MMs02025535

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S-

SMILES:

S\1\C(=C/c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N\c1ccc(O)cc1

InChI:

InChI=1/C17H12N2O4S/c20-13-7-5-12(6-8-13)18-17-19-15(21)14(24-17)9-10-1-3-11(4-2-10)16(22)23/h1-9,20H,(H,22,23)(H,18,19,21)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2757 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.87719	SlogP: 1.6473	Reactive groups: 0

Topological Properties
Globularity: 0.12532	Sterimol/B1: 2.47376	Sterimol/B2: 4.87759	Sterimol/B3: 5.76013
Sterimol/B4: 6.18831	Sterimol/L: 12.838

Surface and Volume Properties
Accessible surface: 564.486	Positive charged surface: 285.681	Negative charged surface: 278.805	Volume: 295.25
Hydrophobic surface: 310.422	Hydrophilic surface: 254.064

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

MMs02025534
IFLAB-ZINC04174738