MMsINC Database Search


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MMsINC code: MMs00848812

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C19H23NO2S/c1-15(2)14-16-9-11-18(12-10-16)23(21,22)20-13-5-7-17-6-3-4-8-19(17)20/h3-4,6,8-12,15H,5,7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7305 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.52752	SlogP: 4.02654	Reactive groups: 0

Topological Properties
Globularity: 0.0633417	Sterimol/B1: 2.94533	Sterimol/B2: 4.42479	Sterimol/B3: 5.06829
Sterimol/B4: 5.29202	Sterimol/L: 16.1394

Surface and Volume Properties
Accessible surface: 555.974	Positive charged surface: 345.088	Negative charged surface: 210.886	Volume: 322.125
Hydrophobic surface: 465.253	Hydrophilic surface: 90.721

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.