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MMsINC code: MMs02426453

Type: Neutral
Formula: C₁₈H₂₄O₄S

SMILES:

S(Cc1ccccc1)C1OCC2OC3(OC2C1O)CCCCC3

InChI:

InChI=1/C18H24O4S/c19-15-16-14(21-18(22-16)9-5-2-6-10-18)11-20-17(15)23-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-17,19H,2,5-6,9-12H2/t14-,15+,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6102 kcal/mol

Physical Properties
Molecular Weight: 336.452 g/mol	logS: -4.28121	SlogP: 3.3478	Reactive groups: 0

Topological Properties
Globularity: 0.0660448	Sterimol/B1: 2.74319	Sterimol/B2: 3.59992	Sterimol/B3: 3.80345
Sterimol/B4: 5.13309	Sterimol/L: 18.3968

Surface and Volume Properties
Accessible surface: 589.198	Positive charged surface: 412.559	Negative charged surface: 176.64	Volume: 321.25
Hydrophobic surface: 508.066	Hydrophilic surface: 81.132

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.