MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03082024

Type: Neutral
Formula: C₆H₁₂O₅S

SMILES:

SC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)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)=58.4495 kcal/mol

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

Topological Properties
Globularity: 0.156046	Sterimol/B1: 3.03488	Sterimol/B2: 3.14403	Sterimol/B3: 3.8781
Sterimol/B4: 5.24967	Sterimol/L: 10.3752

Surface and Volume Properties
Accessible surface: 361.283	Positive charged surface: 248.727	Negative charged surface: 112.556	Volume: 161.5
Hydrophobic surface: 139.186	Hydrophilic surface: 222.097

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.