MMsINC Database Search


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

MMsINC code: MMs00581934

Type: Neutral
Formula: C₁₆H₁₆O₆S

SMILES:

s1c(C)c(C(OC)=O)c(O)c1C(O)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O6S/c1-8-11(16(20)22-3)13(18)15(23-8)14(19)12(17)9-4-6-10(21-2)7-5-9/h4-7,14,18-19H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1937 kcal/mol

Physical Properties
Molecular Weight: 336.364 g/mol	logS: -3.44537	SlogP: 2.56912	Reactive groups: 0

Topological Properties
Globularity: 0.0740409	Sterimol/B1: 2.73492	Sterimol/B2: 3.21208	Sterimol/B3: 5.12273
Sterimol/B4: 6.7956	Sterimol/L: 15.7043

Surface and Volume Properties
Accessible surface: 571.495	Positive charged surface: 350.885	Negative charged surface: 220.61	Volume: 295.25
Hydrophobic surface: 422.84	Hydrophilic surface: 148.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.