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MMsINC code: MMs02184206

Type: Neutral
Formula: C₁₄H₁₅N₃O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N)c(N=Nc2cc(S(O)(=O)=O)c(cc2)C)cc1C

InChI:

InChI=1/C14H15N3O6S2/c1-8-3-4-10(6-13(8)24(18,19)20)16-17-12-5-9(2)14(7-11(12)15)25(21,22)23/h3-7H,15H2,1-2H3,(H,18,19,20)(H,21,22,23)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6306 kcal/mol

Physical Properties
Molecular Weight: 385.421 g/mol	logS: -3.41964	SlogP: 1.66304	Reactive groups: 0

Topological Properties
Globularity: 0.0129088	Sterimol/B1: 2.55909	Sterimol/B2: 3.24834	Sterimol/B3: 3.81664
Sterimol/B4: 6.22277	Sterimol/L: 17.3228

Surface and Volume Properties
Accessible surface: 583.012	Positive charged surface: 278.296	Negative charged surface: 304.716	Volume: 304.375
Hydrophobic surface: 314.867	Hydrophilic surface: 268.145

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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

MMs02184207
MDPI-ZINC04235236