MMsINC Database Search


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

MMsINC code: MMs00412579

Type: Neutral
Formula: C₁₀H₁₂O₅S

SMILES:

S1(OC(CO1)COc1ccc(OC)cc1)=O

InChI:

InChI=1/C10H12O5S/c1-12-8-2-4-9(5-3-8)13-6-10-7-14-16(11)15-10/h2-5,10H,6-7H2,1H3/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9153 kcal/mol

Physical Properties
Molecular Weight: 244.267 g/mol	logS: -2.40425	SlogP: 1.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0250075	Sterimol/B1: 2.52639	Sterimol/B2: 2.86344	Sterimol/B3: 3.07306
Sterimol/B4: 5.3192	Sterimol/L: 15.0185

Surface and Volume Properties
Accessible surface: 443.516	Positive charged surface: 299.335	Negative charged surface: 144.182	Volume: 206.625
Hydrophobic surface: 321.228	Hydrophilic surface: 122.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.