MMsINC Database Search


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MMsINC code: MMs02323266

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.64 kcal/mol

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

Topological Properties
Globularity: 0.134278	Sterimol/B1: 2.5086	Sterimol/B2: 3.68537	Sterimol/B3: 4.31526
Sterimol/B4: 8.87415	Sterimol/L: 14.0349

Surface and Volume Properties
Accessible surface: 549.898	Positive charged surface: 358.25	Negative charged surface: 191.648	Volume: 295.25
Hydrophobic surface: 353.48	Hydrophilic surface: 196.418

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

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Ions/Tautomers related molecules: no related molecules available.