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MMsINC code: MMs02166562

Type: Neutral
Formula: C₂₆H₃₀N₂OS

SMILES:

S(CC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H30N2OS/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.807 kcal/mol

Physical Properties
Molecular Weight: 418.605 g/mol	logS: -5.68416	SlogP: 4.6423	Reactive groups: 0

Topological Properties
Globularity: 0.0566796	Sterimol/B1: 2.26782	Sterimol/B2: 3.58645	Sterimol/B3: 4.68448
Sterimol/B4: 9.26573	Sterimol/L: 20.3384

Surface and Volume Properties
Accessible surface: 738.751	Positive charged surface: 464.354	Negative charged surface: 274.397	Volume: 429.625
Hydrophobic surface: 667.072	Hydrophilic surface: 71.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02166563
MAYBRIDGE-ZINC04324429