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MMsINC code: MMs03217352

Type: Ionized
Formula: C₁₆H₁₃N₄O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc(N)cc2)c(O)c1N=Nc1ccc(N)cc1

InChI:

InChI=1/C16H14N4O4S/c17-10-3-5-12(6-4-10)19-20-15-14(25(22,23)24)7-9-1-2-11(18)8-13(9)16(15)21/h1-8,21H,17-18H2,(H,22,23,24)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.306 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -4.35696	SlogP: 3.0293	Reactive groups: 0

Topological Properties
Globularity: 0.00881751	Sterimol/B1: 2.64736	Sterimol/B2: 2.97045	Sterimol/B3: 3.44097
Sterimol/B4: 8.04698	Sterimol/L: 16.9959

Surface and Volume Properties
Accessible surface: 551.135	Positive charged surface: 273.371	Negative charged surface: 269.083	Volume: 299.625
Hydrophobic surface: 304.884	Hydrophilic surface: 246.251

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs03217351
PUBCHEM-ZINC05161878