MMsINC Database Search


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MMsINC code: MMs02435029

Type: Neutral
Formula: C₁₃H₂₂O₈S

SMILES:

S(OC1C2OC(OC2COC12OC(OC2)(C)C)(C)C)(=O)(=O)C

InChI:

InChI=1/C13H22O8S/c1-11(2)17-7-13(21-11)10(20-22(5,14)15)9-8(6-16-13)18-12(3,4)19-9/h8-10H,6-7H2,1-5H3/t8-,9+,10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8609 kcal/mol

Physical Properties
Molecular Weight: 338.377 g/mol	logS: -2.59271	SlogP: 0.3607	Reactive groups: 0

Topological Properties
Globularity: 0.127456	Sterimol/B1: 3.27315	Sterimol/B2: 3.8319	Sterimol/B3: 5.26348
Sterimol/B4: 5.40599	Sterimol/L: 13.4967

Surface and Volume Properties
Accessible surface: 512.006	Positive charged surface: 332.481	Negative charged surface: 179.525	Volume: 284.5
Hydrophobic surface: 343.874	Hydrophilic surface: 168.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.