MMsINC Database Search


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MMsINC code: MMs02934323

Type: Neutral
Formula: C₁₈H₂₂O₄S

SMILES:

S(Oc1cc(cc(c1)C)C)(=O)(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H22O4S/c1-4-5-10-21-16-6-8-18(9-7-16)23(19,20)22-17-12-14(2)11-15(3)13-17/h6-9,11-13H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5065 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -5.52463	SlogP: 4.25004	Reactive groups: 0

Topological Properties
Globularity: 0.056193	Sterimol/B1: 3.19522	Sterimol/B2: 3.38239	Sterimol/B3: 4.28074
Sterimol/B4: 7.38695	Sterimol/L: 17.3554

Surface and Volume Properties
Accessible surface: 589.95	Positive charged surface: 358.657	Negative charged surface: 231.293	Volume: 320.75
Hydrophobic surface: 490.363	Hydrophilic surface: 99.587

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

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.