MMsINC Database Search


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MMsINC code: MMs01754182

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

s1cccc1CN(C(=O)C)CCC(c1ccccc1)c1occc1

InChI:

InChI=1/C20H21NO2S/c1-16(22)21(15-18-9-6-14-24-18)12-11-19(20-10-5-13-23-20)17-7-3-2-4-8-17/h2-10,13-14,19H,11-12,15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6376 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.66422	SlogP: 5.1782	Reactive groups: 0

Topological Properties
Globularity: 0.124324	Sterimol/B1: 2.34543	Sterimol/B2: 3.01331	Sterimol/B3: 5.18573
Sterimol/B4: 9.31132	Sterimol/L: 16.7733

Surface and Volume Properties
Accessible surface: 601.602	Positive charged surface: 320.772	Negative charged surface: 280.83	Volume: 338.5
Hydrophobic surface: 563.409	Hydrophilic surface: 38.193

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

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Ions/Tautomers related molecules: no related molecules available.