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MMsINC code: MMs01916452

Type: Ionized
Formula: C₁₈H₁₃N₂O₄S-

SMILES:

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

InChI:

InChI=1/C18H14N2O4S/c1-20-16(22)15(10-11-2-8-14(21)9-3-11)25-18(20)19-13-6-4-12(5-7-13)17(23)24/h2-10,21H,1H3,(H,23,24)/p-1/b15-10-,19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3352 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.7712	SlogP: 1.9895	Reactive groups: 0

Topological Properties
Globularity: 0.056254	Sterimol/B1: 2.34642	Sterimol/B2: 2.81181	Sterimol/B3: 4.68696
Sterimol/B4: 5.40371	Sterimol/L: 18.9763

Surface and Volume Properties
Accessible surface: 584.114	Positive charged surface: 302.17	Negative charged surface: 281.944	Volume: 313.375
Hydrophobic surface: 357.688	Hydrophilic surface: 226.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01916451
IBS-ZINC05032978