MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02186746

Type: Neutral
Formula: C₁₇H₁₄N₄O₆S

SMILES:

S(O)(=O)(=O)c1ccc(-n2nc(C)c(N=Nc3ccccc3C(O)=O)c2O)cc1

InChI:

InChI=1/C17H14N4O6S/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27/h2-9,22H,1H3,(H,23,24)(H,25,26,27)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.095 kcal/mol

Physical Properties
Molecular Weight: 402.387 g/mol	logS: -3.71376	SlogP: 2.68092	Reactive groups: 0

Topological Properties
Globularity: 0.016657	Sterimol/B1: 2.24582	Sterimol/B2: 2.58542	Sterimol/B3: 3.35763
Sterimol/B4: 9.99985	Sterimol/L: 18.9562

Surface and Volume Properties
Accessible surface: 625.439	Positive charged surface: 322.798	Negative charged surface: 302.64	Volume: 330.25
Hydrophobic surface: 393.632	Hydrophilic surface: 231.807

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02186747
MDPI-ZINC04280971