MMsINC Database Search


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MMsINC code: MMs02723192

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)CCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H26N2OS/c1-18-9-11-19(12-10-18)26-16-15-25-17-21(20-7-3-4-8-22(20)25)23(27)24-13-5-2-6-14-24/h3-4,7-12,17H,2,5-6,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8548 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -6.15362	SlogP: 5.45652	Reactive groups: 0

Topological Properties
Globularity: 0.0975764	Sterimol/B1: 2.79309	Sterimol/B2: 3.89057	Sterimol/B3: 5.46416
Sterimol/B4: 8.67673	Sterimol/L: 16.7861

Surface and Volume Properties
Accessible surface: 681.22	Positive charged surface: 422.858	Negative charged surface: 255.766	Volume: 383.625
Hydrophobic surface: 610.538	Hydrophilic surface: 70.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.