MMsINC Database Search


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MMsINC code: MMs02187922

Type: Neutral
Formula: C₁₉H₂₆O₄S

SMILES:

S(OC1CCCCC1Oc1ccc(cc1)C(C)(C)C)(OCC#C)=O

InChI:

InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3/t17-,18-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2898 kcal/mol

Physical Properties
Molecular Weight: 350.479 g/mol	logS: -6.09918	SlogP: 3.91921	Reactive groups: 0

Topological Properties
Globularity: 0.0696757	Sterimol/B1: 3.66052	Sterimol/B2: 3.81526	Sterimol/B3: 5.6485
Sterimol/B4: 8.51125	Sterimol/L: 15.8741

Surface and Volume Properties
Accessible surface: 640.035	Positive charged surface: 388.859	Negative charged surface: 251.176	Volume: 341.625
Hydrophobic surface: 500.106	Hydrophilic surface: 139.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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.