MMsINC Database Search


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

MMsINC code: MMs03923856

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2)c(N=Nc2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C20H14N2O4S/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.864 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -6.72156	SlogP: 4.795	Reactive groups: 0

Topological Properties
Globularity: 0.140934	Sterimol/B1: 3.23018	Sterimol/B2: 5.30311	Sterimol/B3: 5.41138
Sterimol/B4: 5.53064	Sterimol/L: 15.1354

Surface and Volume Properties
Accessible surface: 559.255	Positive charged surface: 266.981	Negative charged surface: 280.822	Volume: 322.375
Hydrophobic surface: 415.312	Hydrophilic surface: 143.943

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03923857
SIAL-ZINC04569780