MMsINC Database Search


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MMsINC code: MMs03378745

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2c3c(ccc2O)cccc3)cc1C

InChI:

InChI=1/C17H14N2O4S/c1-11-10-13(7-9-16(11)24(21,22)23)18-19-17-14-5-3-2-4-12(14)6-8-15(17)20/h2-10,20H,1H3,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5264 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -5.00415	SlogP: 3.95022	Reactive groups: 0

Topological Properties
Globularity: 0.00836835	Sterimol/B1: 2.51892	Sterimol/B2: 3.19788	Sterimol/B3: 3.30479
Sterimol/B4: 6.88379	Sterimol/L: 16.4139

Surface and Volume Properties
Accessible surface: 555.978	Positive charged surface: 268.946	Negative charged surface: 276.411	Volume: 296.25
Hydrophobic surface: 410.825	Hydrophilic surface: 145.153

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03378746
PUBCHEM-ZINC05765196