MMsINC Database Search


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MMsINC code: MMs03461733

Type: Neutral
Formula: C₂₆H₃₄O₂S

SMILES:

S(c1cc(C2CCCCC2)c(O)c(c1)C)c1cc(C2CCCCC2)c(O)c(c1)C

InChI:

InChI=1/C26H34O2S/c1-17-13-21(15-23(25(17)27)19-9-5-3-6-10-19)29-22-14-18(2)26(28)24(16-22)20-11-7-4-8-12-20/h13-16,19-20,27-28H,3-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0858 kcal/mol

Physical Properties
Molecular Weight: 410.622 g/mol	logS: -9.09624	SlogP: 7.96124	Reactive groups: 0

Topological Properties
Globularity: 0.110026	Sterimol/B1: 2.16901	Sterimol/B2: 5.41161	Sterimol/B3: 6.80169
Sterimol/B4: 7.38121	Sterimol/L: 17.5851

Surface and Volume Properties
Accessible surface: 713.306	Positive charged surface: 512.141	Negative charged surface: 201.165	Volume: 424.125
Hydrophobic surface: 609.212	Hydrophilic surface: 104.094

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.