MMsINC Database Search


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MMsINC code: MMs03206984

Type: Neutral
Formula: C₆H₁₂O₅S

SMILES:

S=CC(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-11H,1H2/t3-,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3534 kcal/mol

Physical Properties
Molecular Weight: 196.223 g/mol	logS: 0.13633	SlogP: -2.578	Reactive groups: 0

Topological Properties
Globularity: 0.115212	Sterimol/B1: 2.83517	Sterimol/B2: 2.9722	Sterimol/B3: 3.53234
Sterimol/B4: 3.75471	Sterimol/L: 12.8945

Surface and Volume Properties
Accessible surface: 363.011	Positive charged surface: 219.36	Negative charged surface: 143.651	Volume: 165.125
Hydrophobic surface: 110.703	Hydrophilic surface: 252.308

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.