MMsINC Database Search


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MMsINC code: MMs02448623

Type: Neutral
Formula: C₁₀H₁₆O₆S

SMILES:

S=C1OC(CO1)C1OC(OC1C(O)CO)(C)C

InChI:

InChI=1/C10H16O6S/c1-10(2)15-7(5(12)3-11)8(16-10)6-4-13-9(17)14-6/h5-8,11-12H,3-4H2,1-2H3/t5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5451 kcal/mol

Physical Properties
Molecular Weight: 264.298 g/mol	logS: -2.21707	SlogP: -0.44	Reactive groups: 0

Topological Properties
Globularity: 0.241104	Sterimol/B1: 2.46745	Sterimol/B2: 4.01514	Sterimol/B3: 4.66549
Sterimol/B4: 6.65298	Sterimol/L: 12.6688

Surface and Volume Properties
Accessible surface: 461.223	Positive charged surface: 294.748	Negative charged surface: 166.475	Volume: 226.5
Hydrophobic surface: 226.619	Hydrophilic surface: 234.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.