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MMsINC code: MMs01801893

Type: Ionized
Formula: C₁₆H₁₃N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)cc1

InChI:

InChI=1/C16H14N4O4S/c17-25(23,24)11-7-5-10(6-8-11)18-16(22)14-9-13(19-20-14)12-3-1-2-4-15(12)21/h1-9H,(H5,17,18,19,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8116 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -4.22806	SlogP: 2.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0212	Sterimol/B1: 2.35267	Sterimol/B2: 2.51187	Sterimol/B3: 3.92409
Sterimol/B4: 5.08383	Sterimol/L: 19.917

Surface and Volume Properties
Accessible surface: 579.867	Positive charged surface: 274.362	Negative charged surface: 305.505	Volume: 301.875
Hydrophobic surface: 338.962	Hydrophilic surface: 240.905

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs01801892
IBS-ZINC02204512