MMsINC Database Search


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

MMsINC code: MMs03942710

Type: Neutral
Formula: C₁₂H₁₂O₆S₂

SMILES:

S(Oc1c2c(ccc1)c(OS(=O)(=O)C)ccc2)(=O)(=O)C

InChI:

InChI=1/C12H12O6S2/c1-19(13,14)17-11-7-3-6-10-9(11)5-4-8-12(10)18-20(2,15)16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.325 kcal/mol

Physical Properties
Molecular Weight: 316.354 g/mol	logS: -3.8097	SlogP: 1.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0588368	Sterimol/B1: 2.26805	Sterimol/B2: 3.09221	Sterimol/B3: 3.57183
Sterimol/B4: 6.92427	Sterimol/L: 13.6302

Surface and Volume Properties
Accessible surface: 461.211	Positive charged surface: 198.64	Negative charged surface: 257.304	Volume: 243.375
Hydrophobic surface: 306.196	Hydrophilic surface: 155.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.