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MMsINC code: MMs03217351

Type: Neutral
Formula: C₁₆H₁₄N₄O₄S

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)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8827 kcal/mol

Physical Properties
Molecular Weight: 358.378 g/mol	logS: -4.28544	SlogP: 2.8062	Reactive groups: 0

Topological Properties
Globularity: 0.00631989	Sterimol/B1: 2.43617	Sterimol/B2: 3.074	Sterimol/B3: 3.37115
Sterimol/B4: 8.46424	Sterimol/L: 16.9258

Surface and Volume Properties
Accessible surface: 565.097	Positive charged surface: 309.085	Negative charged surface: 244.94	Volume: 300.875
Hydrophobic surface: 306.681	Hydrophilic surface: 258.416

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03217352
PUBCHEM-ZINC05161878