MMsINC Database Search


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

MMsINC code: MMs03078829

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2434 kcal/mol

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

Topological Properties
Globularity: 0.0945117	Sterimol/B1: 2.92491	Sterimol/B2: 3.08917	Sterimol/B3: 3.79837
Sterimol/B4: 4.45956	Sterimol/L: 11.6857

Surface and Volume Properties
Accessible surface: 365.114	Positive charged surface: 254.299	Negative charged surface: 110.815	Volume: 157.375
Hydrophobic surface: 181.622	Hydrophilic surface: 183.492

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.