MMsINC Database Search


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MMsINC code: MMs02339579

Type: Neutral
Formula: C₂₀H₂₆O₃S

SMILES:

S(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(=O)(=O)c1ccccc1

InChI:

InChI=1/C20H26O3S/c1-19(2,3)15-20(4,5)16-11-13-17(14-12-16)23-24(21,22)18-9-7-6-8-10-18/h6-14H,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.371 kcal/mol

Physical Properties
Molecular Weight: 346.491 g/mol	logS: -7.56267	SlogP: 5.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0902459	Sterimol/B1: 2.20805	Sterimol/B2: 4.88182	Sterimol/B3: 5.28566
Sterimol/B4: 5.44098	Sterimol/L: 14.9881

Surface and Volume Properties
Accessible surface: 569.321	Positive charged surface: 317.709	Negative charged surface: 251.611	Volume: 338.625
Hydrophobic surface: 424.927	Hydrophilic surface: 144.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.