MMsINC Database Search


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MMsINC code: MMs03251534

Type: Neutral
Formula: C₂₄H₃₄O₂S

SMILES:

S(Cc1cc(cc(C(C)(C)C)c1O)C)Cc1cc(cc(C(C)(C)C)c1O)C

InChI:

InChI=1/C24H34O2S/c1-15-9-17(21(25)19(11-15)23(3,4)5)13-27-14-18-10-16(2)12-20(22(18)26)24(6,7)8/h9-12,25-26H,13-14H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.346 kcal/mol

Physical Properties
Molecular Weight: 386.6 g/mol	logS: -7.75442	SlogP: 7.27584	Reactive groups: 0

Topological Properties
Globularity: 0.0683315	Sterimol/B1: 1.99674	Sterimol/B2: 3.24934	Sterimol/B3: 4.41026
Sterimol/B4: 9.65278	Sterimol/L: 17.8792

Surface and Volume Properties
Accessible surface: 707.541	Positive charged surface: 477.669	Negative charged surface: 229.871	Volume: 406.375
Hydrophobic surface: 539.542	Hydrophilic surface: 167.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.