MMsINC Database Search


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MMsINC code: MMs03752781

Type: Neutral
Formula: C₁₇H₂₀O₄S

SMILES:

S(CC(O)CC(O)c1ccc(cc1)CO)c1ccc(O)cc1

InChI:

InChI=1/C17H20O4S/c18-10-12-1-3-13(4-2-12)17(21)9-15(20)11-22-16-7-5-14(19)6-8-16/h1-8,15,17-21H,9-11H2/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.219 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -3.37994	SlogP: 2.8231	Reactive groups: 0

Topological Properties
Globularity: 0.0435962	Sterimol/B1: 2.52267	Sterimol/B2: 4.33584	Sterimol/B3: 4.82446
Sterimol/B4: 4.88181	Sterimol/L: 18.2499

Surface and Volume Properties
Accessible surface: 589.406	Positive charged surface: 355.687	Negative charged surface: 233.719	Volume: 305
Hydrophobic surface: 377.562	Hydrophilic surface: 211.844

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.