MMsINC Database Search


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MMsINC code: MMs01418342

Type: Neutral
Formula: C₂₂H₂₆O₃S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)c1ccc(cc1)C(C)(C)C)=O)C

InChI:

InChI=1/C22H26O3S/c1-14-5-10-19-16(11-14)12-20(26-19)21(24)25-13-18(23)15-6-8-17(9-7-15)22(2,3)4/h6-9,12,14H,5,10-11,13H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3354 kcal/mol

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -7.29614	SlogP: 5.21004	Reactive groups: 0

Topological Properties
Globularity: 0.0150091	Sterimol/B1: 2.85687	Sterimol/B2: 3.46919	Sterimol/B3: 3.77708
Sterimol/B4: 4.9923	Sterimol/L: 21.933

Surface and Volume Properties
Accessible surface: 670.818	Positive charged surface: 418.897	Negative charged surface: 251.921	Volume: 369
Hydrophobic surface: 520.86	Hydrophilic surface: 149.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.