MMsINC Database Search


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MMsINC code: MMs03712594

Type: Neutral
Formula: C₁₈H₂₂O₄S

SMILES:

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

InChI:

InChI=1/C18H22O4S/c1-12(18(22)14-4-2-13(10-19)3-5-14)17(21)11-23-16-8-6-15(20)7-9-16/h2-9,12,17-22H,10-11H2,1H3/t12-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3565 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -3.58171	SlogP: 3.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0537961	Sterimol/B1: 2.35245	Sterimol/B2: 4.33307	Sterimol/B3: 4.63784
Sterimol/B4: 4.92774	Sterimol/L: 18.3216

Surface and Volume Properties
Accessible surface: 596.822	Positive charged surface: 354.755	Negative charged surface: 242.066	Volume: 320.5
Hydrophobic surface: 363.469	Hydrophilic surface: 233.353

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.