MMsINC Database Search


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MMsINC code: MMs03078826

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)=56.2774 kcal/mol

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

Topological Properties
Globularity: 0.112378	Sterimol/B1: 2.64583	Sterimol/B2: 3.52006	Sterimol/B3: 3.72502
Sterimol/B4: 4.33748	Sterimol/L: 11.3208

Surface and Volume Properties
Accessible surface: 363.709	Positive charged surface: 254.688	Negative charged surface: 109.022	Volume: 157.875
Hydrophobic surface: 185.959	Hydrophilic surface: 177.75

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.