MMsINC Database Search


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MMsINC code: MMs03704980

Type: Neutral
Formula: C₁₅H₂₇NO₈S

SMILES:

S(=O)(=O)(NCCOCC1OC2OC(OC2C2OC(OC12)(C)C)(C)C)C

InChI:

InChI=1/C15H27NO8S/c1-14(2)21-10-9(8-19-7-6-16-25(5,17)18)20-13-12(11(10)22-14)23-15(3,4)24-13/h9-13,16H,6-8H2,1-5H3/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)=115.487 kcal/mol

Physical Properties
Molecular Weight: 381.446 g/mol	logS: -2.00285	SlogP: -0.0513	Reactive groups: 0

Topological Properties
Globularity: 0.0886644	Sterimol/B1: 2.44306	Sterimol/B2: 3.29902	Sterimol/B3: 4.82079
Sterimol/B4: 9.15104	Sterimol/L: 16.2696

Surface and Volume Properties
Accessible surface: 640.8	Positive charged surface: 415.824	Negative charged surface: 224.976	Volume: 335.625
Hydrophobic surface: 398.244	Hydrophilic surface: 242.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.