MMsINC Database Search


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MMsINC code: MMs03843739

Type: Neutral
Formula: C₇H₁₄O₅S

SMILES:

SC1C(O)C(O)C(OC1CO)OC

InChI:

InChI=1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5799 kcal/mol

Physical Properties
Molecular Weight: 210.25 g/mol	logS: -0.28623	SlogP: -1.6298	Reactive groups: 1

Topological Properties
Globularity: 0.201067	Sterimol/B1: 2.13571	Sterimol/B2: 2.7006	Sterimol/B3: 3.62817
Sterimol/B4: 7.7417	Sterimol/L: 10.3193

Surface and Volume Properties
Accessible surface: 378.219	Positive charged surface: 290.17	Negative charged surface: 88.0487	Volume: 179.5
Hydrophobic surface: 197.413	Hydrophilic surface: 180.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.