MMsINC Database Search


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

MMsINC code: MMs03546709

Type: Ionized
Formula: C₁₇H₁₀N₂O₆S-2

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ccccc2C(=O)[O-])c(O)c2c1cccc2

InChI:

InChI=1/C17H12N2O6S/c20-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)19-18-13-8-4-3-7-12(13)17(21)22/h1-9,20H,(H,21,22)(H,23,24,25)/p-2/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6566 kcal/mol

Physical Properties
Molecular Weight: 370.341 g/mol	logS: -5.14505	SlogP: 2.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0417281	Sterimol/B1: 2.72438	Sterimol/B2: 3.57754	Sterimol/B3: 4.21327
Sterimol/B4: 6.84626	Sterimol/L: 16.1792

Surface and Volume Properties
Accessible surface: 551.855	Positive charged surface: 207.153	Negative charged surface: 333.021	Volume: 298.625
Hydrophobic surface: 369.474	Hydrophilic surface: 182.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 5	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:

Parent related molecule:

MMs03546708
PUBCHEM-ZINC06117689