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MMsINC code: MMs02466106

Type: Neutral
Formula: C₂₈H₃₈N₂O₂S

SMILES:

s1c2c(cc(OCCCN3CCCCC3)cc2)c2cc(OCCCN3CCCCC3)ccc12

InChI:

InChI=1/C28H38N2O2S/c1-3-13-29(14-4-1)17-7-19-31-23-9-11-27-25(21-23)26-22-24(10-12-28(26)33-27)32-20-8-18-30-15-5-2-6-16-30/h9-12,21-22H,1-8,13-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0655 kcal/mol

Physical Properties
Molecular Weight: 466.69 g/mol	logS: -6.54037	SlogP: 6.5641	Reactive groups: 0

Topological Properties
Globularity: 0.012902	Sterimol/B1: 3.09099	Sterimol/B2: 3.37706	Sterimol/B3: 4.30322
Sterimol/B4: 8.95024	Sterimol/L: 25.5695

Surface and Volume Properties
Accessible surface: 852.704	Positive charged surface: 628.94	Negative charged surface: 212.665	Volume: 476.75
Hydrophobic surface: 836.633	Hydrophilic surface: 16.071

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

MMs02466107
NCID-ZINC05492651