MMsINC Database Search


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MMsINC code: MMs03089678

Type: Neutral
Formula: C₆H₁₂O₄S

SMILES:

S(CC1OC(O)C(O)C1O)C

InChI:

InChI=1/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5524 kcal/mol

Physical Properties
Molecular Weight: 180.224 g/mol	logS: -0.14701	SlogP: -1.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0765799	Sterimol/B1: 2.95477	Sterimol/B2: 2.99387	Sterimol/B3: 4.10829
Sterimol/B4: 4.44056	Sterimol/L: 11.9547

Surface and Volume Properties
Accessible surface: 368.261	Positive charged surface: 249.016	Negative charged surface: 119.246	Volume: 157.25
Hydrophobic surface: 178.597	Hydrophilic surface: 189.664

Pharmacophoric Properties
Hydrogen bond donors: 3	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.