MMsINC Database Search


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MMsINC code: MMs01032026

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c-2c(cc1C(=O)N1C(CCCC1C)C)COc1c-2cccc1

InChI:

InChI=1/C19H21NO2S/c1-12-6-5-7-13(2)20(12)19(21)17-10-14-11-22-16-9-4-3-8-15(16)18(14)23-17/h3-4,8-10,12-13H,5-7,11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.835 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.20822	SlogP: 4.977	Reactive groups: 0

Topological Properties
Globularity: 0.0701406	Sterimol/B1: 2.50934	Sterimol/B2: 2.77253	Sterimol/B3: 4.84857
Sterimol/B4: 6.0313	Sterimol/L: 16.2435

Surface and Volume Properties
Accessible surface: 545.379	Positive charged surface: 354.862	Negative charged surface: 190.517	Volume: 311.5
Hydrophobic surface: 474.756	Hydrophilic surface: 70.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.