MMsINC Database Search


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MMsINC code: MMs03878099

Type: Neutral
Formula: C₆H₁₂O₄S

SMILES:

SC1OC(CO)C(OC)C1O

InChI:

InChI=1/C6H12O4S/c1-9-5-3(2-7)10-6(11)4(5)8/h3-8,11H,2H2,1H3/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4045 kcal/mol

Physical Properties
Molecular Weight: 180.224 g/mol	logS: -0.48877	SlogP: -0.9907	Reactive groups: 1

Topological Properties
Globularity: 0.180359	Sterimol/B1: 2.87371	Sterimol/B2: 3.11479	Sterimol/B3: 3.29057
Sterimol/B4: 6.4401	Sterimol/L: 10.5966

Surface and Volume Properties
Accessible surface: 365.48	Positive charged surface: 264.59	Negative charged surface: 100.889	Volume: 158.25
Hydrophobic surface: 206.559	Hydrophilic surface: 158.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.