MMsINC Database Search


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MMsINC code: MMs02441901

Type: Neutral
Formula: C₂₈H₃₉NO₃S

SMILES:

S=C(N1CCOCC1)Cc1ccc(OCCOc2ccc(cc2)C(CC(C)(C)C)(C)C)cc1

InChI:

InChI=1/C28H39NO3S/c1-27(2,3)21-28(4,5)23-8-12-25(13-9-23)32-19-18-31-24-10-6-22(7-11-24)20-26(33)29-14-16-30-17-15-29/h6-13H,14-21H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280.971 kcal/mol

Physical Properties
Molecular Weight: 469.69 g/mol	logS: -9.22543	SlogP: 6.06027	Reactive groups: 0

Topological Properties
Globularity: 0.0221261	Sterimol/B1: 2.01314	Sterimol/B2: 3.80705	Sterimol/B3: 4.836
Sterimol/B4: 5.13202	Sterimol/L: 25.5512

Surface and Volume Properties
Accessible surface: 811.017	Positive charged surface: 567.616	Negative charged surface: 243.401	Volume: 478
Hydrophobic surface: 667.43	Hydrophilic surface: 143.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.