MMsINC Database Search


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MMsINC code: MMs03843555

Type: Neutral
Formula: C₆H₁₂O₅S

SMILES:

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

InChI:

InChI=1/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4+,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3089 kcal/mol

Physical Properties
Molecular Weight: 196.223 g/mol	logS: 0.05895	SlogP: -2.2839	Reactive groups: 1

Topological Properties
Globularity: 0.242733	Sterimol/B1: 3.41942	Sterimol/B2: 3.57836	Sterimol/B3: 3.62424
Sterimol/B4: 5.1213	Sterimol/L: 9.93712

Surface and Volume Properties
Accessible surface: 354.522	Positive charged surface: 260.972	Negative charged surface: 93.5505	Volume: 160
Hydrophobic surface: 136.126	Hydrophilic surface: 218.396

Pharmacophoric Properties
Hydrogen bond donors: 4	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.