MMsINC Database Search


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

MMsINC code: MMs03430098

Type: Neutral
Formula: C₇H₁₄O₅S

SMILES:

SC1C(O)C(O)C(OC1CO)OC

InChI:

InChI=1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6046 kcal/mol

Physical Properties
Molecular Weight: 210.25 g/mol	logS: -0.28623	SlogP: -1.6298	Reactive groups: 1

Topological Properties
Globularity: 0.110974	Sterimol/B1: 2.84117	Sterimol/B2: 2.89769	Sterimol/B3: 4.45974
Sterimol/B4: 5.89219	Sterimol/L: 11.2177

Surface and Volume Properties
Accessible surface: 389.845	Positive charged surface: 294.306	Negative charged surface: 95.5395	Volume: 180.25
Hydrophobic surface: 206.955	Hydrophilic surface: 182.89

Pharmacophoric Properties
Hydrogen bond donors: 3	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.