MMsINC Database Search


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MMsINC code: MMs02869117

Type: Neutral
Formula: C₂₀H₂₆O₄S

SMILES:

S(Oc1cc(C(C)(C)C)c(O)cc1)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H26O4S/c1-19(2,3)14-7-10-16(11-8-14)25(22,23)24-15-9-12-18(21)17(13-15)20(4,5)6/h7-13,21H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.249 kcal/mol

Physical Properties
Molecular Weight: 362.49 g/mol	logS: -6.84597	SlogP: 4.7549	Reactive groups: 0

Topological Properties
Globularity: 0.121852	Sterimol/B1: 3.25161	Sterimol/B2: 4.05779	Sterimol/B3: 4.92824
Sterimol/B4: 6.53005	Sterimol/L: 14.1601

Surface and Volume Properties
Accessible surface: 557.592	Positive charged surface: 317.307	Negative charged surface: 240.285	Volume: 348.5
Hydrophobic surface: 364.027	Hydrophilic surface: 193.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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.