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MMsINC code: MMs03542541

Type: Neutral
Formula: C₁₃H₁₈O₉S

SMILES:

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

InChI:

InChI=1/C13H18O9S/c14-6-9-10(15)11(16)12(22-23(17,18)19)13(21-9)20-7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11+,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3837 kcal/mol

Physical Properties
Molecular Weight: 350.344 g/mol	logS: -1.34078	SlogP: -1.4691	Reactive groups: 0

Topological Properties
Globularity: 0.0930205	Sterimol/B1: 3.17814	Sterimol/B2: 3.9578	Sterimol/B3: 5.13679
Sterimol/B4: 6.57143	Sterimol/L: 14.6653

Surface and Volume Properties
Accessible surface: 548.849	Positive charged surface: 337.191	Negative charged surface: 211.658	Volume: 283.625
Hydrophobic surface: 300.165	Hydrophilic surface: 248.684

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	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

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Ions/Tautomers related molecules

MMs03542542
PUBCHEM-ZINC06096444