MMsINC Database Search


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MMsINC code: MMs00795699

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S=C(N1CCCC1)c1cc(OCC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H23NO2S/c1-2-22-19-14-17(20(24)21-12-6-7-13-21)10-11-18(19)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.242 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.64517	SlogP: 4.702	Reactive groups: 0

Topological Properties
Globularity: 0.0571965	Sterimol/B1: 2.46419	Sterimol/B2: 3.24207	Sterimol/B3: 4.33427
Sterimol/B4: 9.25766	Sterimol/L: 18.0739

Surface and Volume Properties
Accessible surface: 641.53	Positive charged surface: 413.808	Negative charged surface: 227.723	Volume: 342.125
Hydrophobic surface: 544.351	Hydrophilic surface: 97.179

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

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Ions/Tautomers related molecules: no related molecules available.