MMsINC Database Search


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MMsINC code: MMs00983097

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CC(CCC1)C)cccc3C

InChI:

InChI=1/C19H21NO2S/c1-12-5-4-8-20(10-12)19(21)16-9-14-11-22-15-7-3-6-13(2)17(15)18(14)23-16/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.686 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.22949	SlogP: 4.75442	Reactive groups: 0

Topological Properties
Globularity: 0.0546514	Sterimol/B1: 2.16986	Sterimol/B2: 2.19218	Sterimol/B3: 4.56515
Sterimol/B4: 7.36642	Sterimol/L: 16.9574

Surface and Volume Properties
Accessible surface: 559.527	Positive charged surface: 371.697	Negative charged surface: 187.83	Volume: 313.875
Hydrophobic surface: 478.86	Hydrophilic surface: 80.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.