MMsINC Database Search


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MMsINC code: MMs01821884

Type: Neutral
Formula: C₂₀H₂₆O₄S

SMILES:

S(Oc1ccccc1)(=O)(=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.657 kcal/mol

Physical Properties
Molecular Weight: 362.49 g/mol	logS: -6.53252	SlogP: 4.7549	Reactive groups: 0

Topological Properties
Globularity: 0.161401	Sterimol/B1: 2.68526	Sterimol/B2: 3.76715	Sterimol/B3: 4.22231
Sterimol/B4: 8.50403	Sterimol/L: 14.6719

Surface and Volume Properties
Accessible surface: 571.915	Positive charged surface: 323.085	Negative charged surface: 248.83	Volume: 348.875
Hydrophobic surface: 387.288	Hydrophilic surface: 184.627

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.