MMsINC Database Search


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MMsINC code: MMs00763777

Type: Neutral
Formula: C₁₇H₂₂O₆S

SMILES:

s1cccc1C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C

InChI:

InChI=1/C17H22O6S/c1-4-22-15(19)12-10(18)9-17(3,21)14(16(20)23-5-2)13(12)11-7-6-8-24-11/h6-8,12-14,21H,4-5,9H2,1-3H3/t12-,13+,14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8833 kcal/mol

Physical Properties
Molecular Weight: 354.423 g/mol	logS: -2.57164	SlogP: 1.9141	Reactive groups: 0

Topological Properties
Globularity: 0.23483	Sterimol/B1: 2.44075	Sterimol/B2: 5.49346	Sterimol/B3: 6.27564
Sterimol/B4: 6.33857	Sterimol/L: 15.1505

Surface and Volume Properties
Accessible surface: 584.751	Positive charged surface: 379.022	Negative charged surface: 205.729	Volume: 321.5
Hydrophobic surface: 422.018	Hydrophilic surface: 162.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.