MMsINC Database Search


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

MMsINC code: MMs02308228

Type: Ionized
Formula: C₁₁H₆O₆S-2

SMILES:

S(=O)(=O)([O-])c1c2c(cc(C(=O)[O-])c1O)cccc2

InChI:

InChI=1/C11H8O6S/c12-9-8(11(13)14)5-6-3-1-2-4-7(6)10(9)18(15,16)17/h1-5,12H,(H,13,14)(H,15,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3834 kcal/mol

Physical Properties
Molecular Weight: 266.229 g/mol	logS: -3.25225	SlogP: -0.187	Reactive groups: 0

Topological Properties
Globularity: 0.0220261	Sterimol/B1: 3.04472	Sterimol/B2: 3.04564	Sterimol/B3: 3.43957
Sterimol/B4: 6.56596	Sterimol/L: 11.5999

Surface and Volume Properties
Accessible surface: 402.76	Positive charged surface: 133.118	Negative charged surface: 258.845	Volume: 202.375
Hydrophobic surface: 194.363	Hydrophilic surface: 208.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02308227
NCID-ZINC01672147