MMsINC Database Search


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

MMsINC code: MMs00022644

Type: Neutral
Formula: C₈H₁₀O₈S

SMILES:

S(C(CC(O)=O)C(O)=O)C(CC(O)=O)C(O)=O

InChI:

InChI=1/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.522 kcal/mol

Physical Properties
Molecular Weight: 266.226 g/mol	logS: -0.32962	SlogP: -0.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0981373	Sterimol/B1: 2.55047	Sterimol/B2: 3.23271	Sterimol/B3: 4.4665
Sterimol/B4: 4.94293	Sterimol/L: 11.1536

Surface and Volume Properties
Accessible surface: 416.745	Positive charged surface: 244.255	Negative charged surface: 172.49	Volume: 200.375
Hydrophobic surface: 95.4137	Hydrophilic surface: 321.3313

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00022645
ALFAAESAR-ZINC02163724