MMsINC Database Search


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

MMsINC code: MMs02399600

Type: Neutral
Formula: C₁₄H₂₀O₈S

SMILES:

S(OC1C(O)C(O)C(OC1OCc1ccccc1)CO)(=O)(=O)C

InChI:

InChI=1/C14H20O8S/c1-23(18,19)22-13-12(17)11(16)10(7-15)21-14(13)20-8-9-5-3-2-4-6-9/h2-6,10-17H,7-8H2,1H3/t10-,11+,12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.649 kcal/mol

Physical Properties
Molecular Weight: 348.372 g/mol	logS: -1.4314	SlogP: -0.7466	Reactive groups: 0

Topological Properties
Globularity: 0.152681	Sterimol/B1: 2.23539	Sterimol/B2: 3.79455	Sterimol/B3: 4.56849
Sterimol/B4: 9.94051	Sterimol/L: 14.0565

Surface and Volume Properties
Accessible surface: 560.747	Positive charged surface: 360.014	Negative charged surface: 200.733	Volume: 295.625
Hydrophobic surface: 370.754	Hydrophilic surface: 189.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.