MMsINC Database Search


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

MMsINC code: MMs02329907

Type: Neutral
Formula: C₁₆H₁₄N₂O₇S₂

SMILES:

S(O)(=O)(=O)c1ccc(NN(S(O)(=O)=O)c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C16H14N2O7S2/c19-15-10-5-11-3-1-2-4-14(11)16(15)18(27(23,24)25)17-12-6-8-13(9-7-12)26(20,21)22/h1-10,17,19H,(H,20,21,22)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.873 kcal/mol

Physical Properties
Molecular Weight: 410.427 g/mol	logS: -4.1134	SlogP: 1.297	Reactive groups: 0

Topological Properties
Globularity: 0.239705	Sterimol/B1: 2.60822	Sterimol/B2: 3.16883	Sterimol/B3: 6.68071
Sterimol/B4: 7.09518	Sterimol/L: 14.9135

Surface and Volume Properties
Accessible surface: 573.104	Positive charged surface: 247.628	Negative charged surface: 315.209	Volume: 319
Hydrophobic surface: 324.261	Hydrophilic surface: 248.843

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

MMs02329908
NCID-ZINC01700077